C1=CC=NC(=C1)N(CCCN=C=S)CC2=CC=C(C=C2)Br
Name: N-[(4-bromophenyl)methyl]-N-(3-isothiocyanatopropyl)pyridin-2-amine
SMILES: C1=CC=NC(=C1)N(CCCN=C=S)CC2=CC=C(C=C2)Br

Molecular Processing

Molecular formula
C16H16BrN3S
Molecular weight
362.3
Exact mass
361.0248
XLogP
4.34
TPSA
28.49
H-bond donors
0
H-bond acceptors
4
Rotatable bonds
7
Heavy atoms
21
Rings
2
Aromatic rings
2
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
5
Covalent units
1
Fraction Csp3
0.25
Molar refractivity
93.94

Supplementary Information

InChIKey: CIOAIKQIHNDSEH-UHFFFAOYSA-N
Synonyms
SCHEMBL7424165CIOAIKQIHNDSEH-UHFFFAOYSA-NN-(4-bromobenzyl)-N-(3-isothiocyanatopropyl)-N-(pyridin-2-yl)amine
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Involved in 5 reactions→

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