3-amino-4-[2-(aminomethyl)phenyl]sulfanylbenzonitrile

C14H13N3S — CID 90798884

IUPAC3-amino-4-[2-(aminomethyl)phenyl]sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2ccccc2CN)c(N)c1
InChIInChI=1S/C14H13N3S/c15-8-10-5-6-14(12(17)7-10)18-13-4-2-1-3-11(13)9-16/h1-7H,9,16-17H2
InChIKeyMSYDECDSZTWCOV-UHFFFAOYSA-N
MW255.35 g/mol
LogP2.75
Rot. Bonds3

About 3-amino-4-[2-(aminomethyl)phenyl]sulfanylbenzonitrile

3-amino-4-[2-(aminomethyl)phenyl]sulfanylbenzonitrile (PubChem CID 90798884) has the molecular formula C14H13N3S and a molecular weight of 255.35 g/mol. Its IUPAC name is 3-amino-4-[2-(aminomethyl)phenyl]sulfanylbenzonitrile.

Molecular Properties

Compound Name3-amino-4-[2-(aminomethyl)phenyl]sulfanylbenzonitrile
PubChem CID90798884
Molecular FormulaC14H13N3S
Molecular Weight255.35 g/mol
Exact Mass255.08
IUPAC Name3-amino-4-[2-(aminomethyl)phenyl]sulfanylbenzonitrile
SMILESN#Cc1ccc(Sc2ccccc2CN)c(N)c1
InChIInChI=1S/C14H13N3S/c15-8-10-5-6-14(12(17)7-10)18-13-4-2-1-3-11(13)9-16/h1-7H,9,16-17H2
InChIKeyMSYDECDSZTWCOV-UHFFFAOYSA-N
XLogP2.75
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-[2-(chloromethyl)phenyl]sulfanylbenzonitrile
CID 10638751
4-amino-3-(2-bromophenyl)sulfanylbenzonitrile
CID 113444406
3-amino-4-propan-2-ylsulfanylbenzonitrile
CID 60884054
4-[2-(hydroxymethyl)phenyl]sulfanyl-3-nitrobenzonitrile
CID 10684609
4-amino-3-[(2-methylphenyl)methylsulfanyl]benzonitrile
CID 113444413
4-[(2-aminophenyl)sulfanylmethyl]benzonitrile
CID 4770809
3-[(2-aminophenyl)sulfanylmethyl]benzonitrile
CID 24697197
5-ethyl-2-[2-(methylaminomethyl)phenyl]sulfanylaniline
CID 11346324
4-[2-(hydroxymethyl)phenyl]sulfanylbenzonitrile
CID 68537823
3-amino-4-(2-phenylsulfanylanilino)benzonitrile
CID 100656068
4-(aminomethyl)-3-bromobenzonitrile
CID 82673286
2-[2-(methylaminomethyl)phenyl]sulfanyl-5-(trifluoromethyl)aniline
CID 10828902

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-(aminomethyl)phenyl]sulfanylbenzonitrile?
The IUPAC name of 3-amino-4-[2-(aminomethyl)phenyl]sulfanylbenzonitrile (CID 90798884) is 3-amino-4-[2-(aminomethyl)phenyl]sulfanylbenzonitrile.
What is the SMILES notation for 3-amino-4-[2-(aminomethyl)phenyl]sulfanylbenzonitrile?
The canonical SMILES for 3-amino-4-[2-(aminomethyl)phenyl]sulfanylbenzonitrile is N#Cc1ccc(Sc2ccccc2CN)c(N)c1.
What is the InChIKey of 3-amino-4-[2-(aminomethyl)phenyl]sulfanylbenzonitrile?
The InChIKey is MSYDECDSZTWCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3S/c15-8-10-5-6-14(12(17)7-10)18-13-4-2-1-3-11(13)9-16/h1-7H,9,16-17H2.
What are the key properties of 3-amino-4-[2-(aminomethyl)phenyl]sulfanylbenzonitrile?
3-amino-4-[2-(aminomethyl)phenyl]sulfanylbenzonitrile has a molecular weight of 255.35 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(aminomethyl)phenyl]sulfanylbenzonitrile is sourced from PubChem (CID 90798884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).