2-(3-aminophenyl)sulfanyl-N-(1-cyanocyclohexyl)-N-methylacetamide

C16H21N3OS — CID 79127617

IUPAC2-(3-aminophenyl)sulfanyl-N-(1-cyanocyclohexyl)-N-methylacetamide
SMILESCN(C(=O)CSc1cccc(N)c1)C1(C#N)CCCCC1
InChIInChI=1S/C16H21N3OS/c1-19(16(12-17)8-3-2-4-9-16)15(20)11-21-14-7-5-6-13(18)10-14/h5-7,10H,2-4,8-9,11,18H2,1H3
InChIKeyUETKAPGKPNPETB-UHFFFAOYSA-N
MW303.43 g/mol
LogP3.05
Rot. Bonds4

About 2-(3-aminophenyl)sulfanyl-N-(1-cyanocyclohexyl)-N-methylacetamide

2-(3-aminophenyl)sulfanyl-N-(1-cyanocyclohexyl)-N-methylacetamide (PubChem CID 79127617) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-(3-aminophenyl)sulfanyl-N-(1-cyanocyclohexyl)-N-methylacetamide.

Molecular Properties

Compound Name2-(3-aminophenyl)sulfanyl-N-(1-cyanocyclohexyl)-N-methylacetamide
PubChem CID79127617
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC Name2-(3-aminophenyl)sulfanyl-N-(1-cyanocyclohexyl)-N-methylacetamide
SMILESCN(C(=O)CSc1cccc(N)c1)C1(C#N)CCCCC1
InChIInChI=1S/C16H21N3OS/c1-19(16(12-17)8-3-2-4-9-16)15(20)11-21-14-7-5-6-13(18)10-14/h5-7,10H,2-4,8-9,11,18H2,1H3
InChIKeyUETKAPGKPNPETB-UHFFFAOYSA-N
XLogP3.05
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 53.05
H-Bond Donors ≤ 51
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-(3-aminophenyl)sulfanyl-N-(1-cyanocyclohexyl)-N-methylacetamide?
The IUPAC name of 2-(3-aminophenyl)sulfanyl-N-(1-cyanocyclohexyl)-N-methylacetamide (CID 79127617) is 2-(3-aminophenyl)sulfanyl-N-(1-cyanocyclohexyl)-N-methylacetamide.
What is the SMILES notation for 2-(3-aminophenyl)sulfanyl-N-(1-cyanocyclohexyl)-N-methylacetamide?
The canonical SMILES for 2-(3-aminophenyl)sulfanyl-N-(1-cyanocyclohexyl)-N-methylacetamide is CN(C(=O)CSc1cccc(N)c1)C1(C#N)CCCCC1.
What is the InChIKey of 2-(3-aminophenyl)sulfanyl-N-(1-cyanocyclohexyl)-N-methylacetamide?
The InChIKey is UETKAPGKPNPETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-19(16(12-17)8-3-2-4-9-16)15(20)11-21-14-7-5-6-13(18)10-14/h5-7,10H,2-4,8-9,11,18H2,1H3.
What are the key properties of 2-(3-aminophenyl)sulfanyl-N-(1-cyanocyclohexyl)-N-methylacetamide?
2-(3-aminophenyl)sulfanyl-N-(1-cyanocyclohexyl)-N-methylacetamide has a molecular weight of 303.43 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)sulfanyl-N-(1-cyanocyclohexyl)-N-methylacetamide is sourced from PubChem (CID 79127617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).