4-chloro-2-[2-(diaminomethylsulfanyl)-2-phenylethyl]benzonitrile

C16H16ClN3S — CID 170226624

IUPAC4-chloro-2-[2-(diaminomethylsulfanyl)-2-phenylethyl]benzonitrile
SMILESN#Cc1ccc(Cl)cc1CC(SC(N)N)c1ccccc1
InChIInChI=1S/C16H16ClN3S/c17-14-7-6-12(10-18)13(8-14)9-15(21-16(19)20)11-4-2-1-3-5-11/h1-8,15-16H,9,19-20H2
InChIKeyLUBBZGSHQGNIJC-UHFFFAOYSA-N
MW317.85 g/mol
LogP3.43
Rot. Bonds5

About 4-chloro-2-[2-(diaminomethylsulfanyl)-2-phenylethyl]benzonitrile

4-chloro-2-[2-(diaminomethylsulfanyl)-2-phenylethyl]benzonitrile (PubChem CID 170226624) has the molecular formula C16H16ClN3S and a molecular weight of 317.85 g/mol. Its IUPAC name is 4-chloro-2-[2-(diaminomethylsulfanyl)-2-phenylethyl]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[2-(diaminomethylsulfanyl)-2-phenylethyl]benzonitrile
PubChem CID170226624
Molecular FormulaC16H16ClN3S
Molecular Weight317.85 g/mol
Exact Mass317.08
IUPAC Name4-chloro-2-[2-(diaminomethylsulfanyl)-2-phenylethyl]benzonitrile
SMILESN#Cc1ccc(Cl)cc1CC(SC(N)N)c1ccccc1
InChIInChI=1S/C16H16ClN3S/c17-14-7-6-12(10-18)13(8-14)9-15(21-16(19)20)11-4-2-1-3-5-11/h1-8,15-16H,9,19-20H2
InChIKeyLUBBZGSHQGNIJC-UHFFFAOYSA-N
XLogP3.43
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.85
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(diaminomethylsulfanyl)-2-phenylethyl]benzonitrile?
The IUPAC name of 4-chloro-2-[2-(diaminomethylsulfanyl)-2-phenylethyl]benzonitrile (CID 170226624) is 4-chloro-2-[2-(diaminomethylsulfanyl)-2-phenylethyl]benzonitrile.
What is the SMILES notation for 4-chloro-2-[2-(diaminomethylsulfanyl)-2-phenylethyl]benzonitrile?
The canonical SMILES for 4-chloro-2-[2-(diaminomethylsulfanyl)-2-phenylethyl]benzonitrile is N#Cc1ccc(Cl)cc1CC(SC(N)N)c1ccccc1.
What is the InChIKey of 4-chloro-2-[2-(diaminomethylsulfanyl)-2-phenylethyl]benzonitrile?
The InChIKey is LUBBZGSHQGNIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3S/c17-14-7-6-12(10-18)13(8-14)9-15(21-16(19)20)11-4-2-1-3-5-11/h1-8,15-16H,9,19-20H2.
What are the key properties of 4-chloro-2-[2-(diaminomethylsulfanyl)-2-phenylethyl]benzonitrile?
4-chloro-2-[2-(diaminomethylsulfanyl)-2-phenylethyl]benzonitrile has a molecular weight of 317.85 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-(diaminomethylsulfanyl)-2-phenylethyl]benzonitrile is sourced from PubChem (CID 170226624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).