2-ethylsulfanyl-6-[(2-hydroxycyclohexyl)-methylamino]benzenecarbothioamide

C16H24N2OS2 — CID 102632282

IUPAC2-ethylsulfanyl-6-[(2-hydroxycyclohexyl)-methylamino]benzenecarbothioamide
SMILESCCSc1cccc(N(C)C2CCCCC2O)c1C(N)=S
InChIInChI=1S/C16H24N2OS2/c1-3-21-14-10-6-8-12(15(14)16(17)20)18(2)11-7-4-5-9-13(11)19/h6,8,10-11,13,19H,3-5,7,9H2,1-2H3,(H2,17,20)
InChIKeyOULRPSVZGFNVRW-UHFFFAOYSA-N
MW324.52 g/mol
LogP3.17
Rot. Bonds5

About 2-ethylsulfanyl-6-[(2-hydroxycyclohexyl)-methylamino]benzenecarbothioamide

2-ethylsulfanyl-6-[(2-hydroxycyclohexyl)-methylamino]benzenecarbothioamide (PubChem CID 102632282) has the molecular formula C16H24N2OS2 and a molecular weight of 324.52 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-[(2-hydroxycyclohexyl)-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-ethylsulfanyl-6-[(2-hydroxycyclohexyl)-methylamino]benzenecarbothioamide
PubChem CID102632282
Molecular FormulaC16H24N2OS2
Molecular Weight324.52 g/mol
Exact Mass324.13
IUPAC Name2-ethylsulfanyl-6-[(2-hydroxycyclohexyl)-methylamino]benzenecarbothioamide
SMILESCCSc1cccc(N(C)C2CCCCC2O)c1C(N)=S
InChIInChI=1S/C16H24N2OS2/c1-3-21-14-10-6-8-12(15(14)16(17)20)18(2)11-7-4-5-9-13(11)19/h6,8,10-11,13,19H,3-5,7,9H2,1-2H3,(H2,17,20)
InChIKeyOULRPSVZGFNVRW-UHFFFAOYSA-N
XLogP3.17
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.52
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-ethylsulfanyl-6-[(2-hydroxycyclohexyl)-methylamino]benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-[(2-hydroxycyclohexyl)-methylamino]benzenecarbothioamide?
The IUPAC name of 2-ethylsulfanyl-6-[(2-hydroxycyclohexyl)-methylamino]benzenecarbothioamide (CID 102632282) is 2-ethylsulfanyl-6-[(2-hydroxycyclohexyl)-methylamino]benzenecarbothioamide.
What is the SMILES notation for 2-ethylsulfanyl-6-[(2-hydroxycyclohexyl)-methylamino]benzenecarbothioamide?
The canonical SMILES for 2-ethylsulfanyl-6-[(2-hydroxycyclohexyl)-methylamino]benzenecarbothioamide is CCSc1cccc(N(C)C2CCCCC2O)c1C(N)=S.
What is the InChIKey of 2-ethylsulfanyl-6-[(2-hydroxycyclohexyl)-methylamino]benzenecarbothioamide?
The InChIKey is OULRPSVZGFNVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS2/c1-3-21-14-10-6-8-12(15(14)16(17)20)18(2)11-7-4-5-9-13(11)19/h6,8,10-11,13,19H,3-5,7,9H2,1-2H3,(H2,17,20).
What are the key properties of 2-ethylsulfanyl-6-[(2-hydroxycyclohexyl)-methylamino]benzenecarbothioamide?
2-ethylsulfanyl-6-[(2-hydroxycyclohexyl)-methylamino]benzenecarbothioamide has a molecular weight of 324.52 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-[(2-hydroxycyclohexyl)-methylamino]benzenecarbothioamide is sourced from PubChem (CID 102632282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).