2-amino-5-[(4-methylsulfanylcyclohexyl)amino]benzonitrile

C14H19N3S — CID 114122464

IUPAC2-amino-5-[(4-methylsulfanylcyclohexyl)amino]benzonitrile
SMILESCSC1CCC(Nc2ccc(N)c(C#N)c2)CC1
InChIInChI=1S/C14H19N3S/c1-18-13-5-2-11(3-6-13)17-12-4-7-14(16)10(8-12)9-15/h4,7-8,11,13,17H,2-3,5-6,16H2,1H3
InChIKeyCGOBNKQGRDNYIW-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.23
Rot. Bonds3

About 2-amino-5-[(4-methylsulfanylcyclohexyl)amino]benzonitrile

2-amino-5-[(4-methylsulfanylcyclohexyl)amino]benzonitrile (PubChem CID 114122464) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 2-amino-5-[(4-methylsulfanylcyclohexyl)amino]benzonitrile.

Molecular Properties

Compound Name2-amino-5-[(4-methylsulfanylcyclohexyl)amino]benzonitrile
PubChem CID114122464
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name2-amino-5-[(4-methylsulfanylcyclohexyl)amino]benzonitrile
SMILESCSC1CCC(Nc2ccc(N)c(C#N)c2)CC1
InChIInChI=1S/C14H19N3S/c1-18-13-5-2-11(3-6-13)17-12-4-7-14(16)10(8-12)9-15/h4,7-8,11,13,17H,2-3,5-6,16H2,1H3
InChIKeyCGOBNKQGRDNYIW-UHFFFAOYSA-N
XLogP3.23
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(4-methylsulfanylcyclohexyl)amino]benzonitrile?
The IUPAC name of 2-amino-5-[(4-methylsulfanylcyclohexyl)amino]benzonitrile (CID 114122464) is 2-amino-5-[(4-methylsulfanylcyclohexyl)amino]benzonitrile.
What is the SMILES notation for 2-amino-5-[(4-methylsulfanylcyclohexyl)amino]benzonitrile?
The canonical SMILES for 2-amino-5-[(4-methylsulfanylcyclohexyl)amino]benzonitrile is CSC1CCC(Nc2ccc(N)c(C#N)c2)CC1.
What is the InChIKey of 2-amino-5-[(4-methylsulfanylcyclohexyl)amino]benzonitrile?
The InChIKey is CGOBNKQGRDNYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-18-13-5-2-11(3-6-13)17-12-4-7-14(16)10(8-12)9-15/h4,7-8,11,13,17H,2-3,5-6,16H2,1H3.
What are the key properties of 2-amino-5-[(4-methylsulfanylcyclohexyl)amino]benzonitrile?
2-amino-5-[(4-methylsulfanylcyclohexyl)amino]benzonitrile has a molecular weight of 261.39 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(4-methylsulfanylcyclohexyl)amino]benzonitrile is sourced from PubChem (CID 114122464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).