2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobenzenecarbothioamide

C16H21ClN2S — CID 63083734

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1N1CCCC2CCCCC21
InChIInChI=1S/C16H21ClN2S/c17-12-7-8-13(16(18)20)15(10-12)19-9-3-5-11-4-1-2-6-14(11)19/h7-8,10-11,14H,1-6,9H2,(H2,18,20)
InChIKeyQUQAKBTUGRDBHJ-UHFFFAOYSA-N
MW308.88 g/mol
LogP4.13
Rot. Bonds2

About 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobenzenecarbothioamide

2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobenzenecarbothioamide (PubChem CID 63083734) has the molecular formula C16H21ClN2S and a molecular weight of 308.88 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobenzenecarbothioamide
PubChem CID63083734
Molecular FormulaC16H21ClN2S
Molecular Weight308.88 g/mol
Exact Mass308.11
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Cl)cc1N1CCCC2CCCCC21
InChIInChI=1S/C16H21ClN2S/c17-12-7-8-13(16(18)20)15(10-12)19-9-3-5-11-4-1-2-6-14(11)19/h7-8,10-11,14H,1-6,9H2,(H2,18,20)
InChIKeyQUQAKBTUGRDBHJ-UHFFFAOYSA-N
XLogP4.13
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.88
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobenzenecarbothioamide 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-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobenzenecarbothioamide?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobenzenecarbothioamide (CID 63083734) is 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobenzenecarbothioamide.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobenzenecarbothioamide?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobenzenecarbothioamide is NC(=S)c1ccc(Cl)cc1N1CCCC2CCCCC21.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobenzenecarbothioamide?
The InChIKey is QUQAKBTUGRDBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2S/c17-12-7-8-13(16(18)20)15(10-12)19-9-3-5-11-4-1-2-6-14(11)19/h7-8,10-11,14H,1-6,9H2,(H2,18,20).
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobenzenecarbothioamide?
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobenzenecarbothioamide has a molecular weight of 308.88 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobenzenecarbothioamide is sourced from PubChem (CID 63083734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).