2-(3-aminophenyl)sulfanyl-N,N-dicyclohexylacetamide

C20H30N2OS — CID 18894930

IUPAC2-(3-aminophenyl)sulfanyl-N,N-dicyclohexylacetamide
SMILESNc1cccc(SCC(=O)N(C2CCCCC2)C2CCCCC2)c1
InChIInChI=1S/C20H30N2OS/c21-16-8-7-13-19(14-16)24-15-20(23)22(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h7-8,13-14,17-18H,1-6,9-12,15,21H2
InChIKeyCEXXPTZKFBTFLR-UHFFFAOYSA-N
MW346.54 g/mol
LogP4.85
Rot. Bonds5

About 2-(3-aminophenyl)sulfanyl-N,N-dicyclohexylacetamide

2-(3-aminophenyl)sulfanyl-N,N-dicyclohexylacetamide (PubChem CID 18894930) has the molecular formula C20H30N2OS and a molecular weight of 346.54 g/mol. Its IUPAC name is 2-(3-aminophenyl)sulfanyl-N,N-dicyclohexylacetamide.

Molecular Properties

Compound Name2-(3-aminophenyl)sulfanyl-N,N-dicyclohexylacetamide
PubChem CID18894930
Molecular FormulaC20H30N2OS
Molecular Weight346.54 g/mol
Exact Mass346.21
IUPAC Name2-(3-aminophenyl)sulfanyl-N,N-dicyclohexylacetamide
SMILESNc1cccc(SCC(=O)N(C2CCCCC2)C2CCCCC2)c1
InChIInChI=1S/C20H30N2OS/c21-16-8-7-13-19(14-16)24-15-20(23)22(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h7-8,13-14,17-18H,1-6,9-12,15,21H2
InChIKeyCEXXPTZKFBTFLR-UHFFFAOYSA-N
XLogP4.85
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.54
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,N-dicyclohexylacetamide?
The IUPAC name of 2-(3-aminophenyl)sulfanyl-N,N-dicyclohexylacetamide (CID 18894930) is 2-(3-aminophenyl)sulfanyl-N,N-dicyclohexylacetamide.
What is the SMILES notation for 2-(3-aminophenyl)sulfanyl-N,N-dicyclohexylacetamide?
The canonical SMILES for 2-(3-aminophenyl)sulfanyl-N,N-dicyclohexylacetamide is Nc1cccc(SCC(=O)N(C2CCCCC2)C2CCCCC2)c1.
What is the InChIKey of 2-(3-aminophenyl)sulfanyl-N,N-dicyclohexylacetamide?
The InChIKey is CEXXPTZKFBTFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2OS/c21-16-8-7-13-19(14-16)24-15-20(23)22(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h7-8,13-14,17-18H,1-6,9-12,15,21H2.
What are the key properties of 2-(3-aminophenyl)sulfanyl-N,N-dicyclohexylacetamide?
2-(3-aminophenyl)sulfanyl-N,N-dicyclohexylacetamide has a molecular weight of 346.54 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)sulfanyl-N,N-dicyclohexylacetamide is sourced from PubChem (CID 18894930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).