4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorobenzenecarbothioamide

C15H19ClN2S — CID 82747165

IUPAC4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCC3CCCCC32)c(Cl)c1
InChIInChI=1S/C15H19ClN2S/c16-12-9-11(15(17)19)5-6-14(12)18-8-7-10-3-1-2-4-13(10)18/h5-6,9-10,13H,1-4,7-8H2,(H2,17,19)
InChIKeyRPMCOYPWOGMQPC-UHFFFAOYSA-N
MW294.85 g/mol
LogP3.74
Rot. Bonds2

About 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorobenzenecarbothioamide

4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorobenzenecarbothioamide (PubChem CID 82747165) has the molecular formula C15H19ClN2S and a molecular weight of 294.85 g/mol. Its IUPAC name is 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorobenzenecarbothioamide
PubChem CID82747165
Molecular FormulaC15H19ClN2S
Molecular Weight294.85 g/mol
Exact Mass294.10
IUPAC Name4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCC3CCCCC32)c(Cl)c1
InChIInChI=1S/C15H19ClN2S/c16-12-9-11(15(17)19)5-6-14(12)18-8-7-10-3-1-2-4-13(10)18/h5-6,9-10,13H,1-4,7-8H2,(H2,17,19)
InChIKeyRPMCOYPWOGMQPC-UHFFFAOYSA-N
XLogP3.74
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.85
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-(2-methylpyrrolidin-1-yl)benzenecarbothioamide
CID 63086947
1-(4-carbamothioyl-2-chlorophenyl)piperidine-2-carboxamide
CID 55180077
3-chloro-4-piperidin-1-ylbenzenecarbothioamide
CID 63087102
(1S)-1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorophenyl]ethanamine
CID 82751036
3-chloro-4-(4-hydroxypiperidin-1-yl)benzenecarbothioamide
CID 63086939
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chloroaniline
CID 82746682
2-chloro-4-(2-cyclopentylpyrrolidin-1-yl)benzenecarbothioamide
CID 62948305
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobenzenecarbothioamide
CID 63083734
4-[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-3-chlorobenzamide
CID 63092111
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chlorobenzonitrile
CID 82746847
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-chlorobenzenecarbothioamide
CID 102666075
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-5-chloro-N'-hydroxybenzenecarboximidamide
CID 82749806

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorobenzenecarbothioamide?
The IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorobenzenecarbothioamide (CID 82747165) is 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorobenzenecarbothioamide.
What is the SMILES notation for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorobenzenecarbothioamide?
The canonical SMILES for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorobenzenecarbothioamide is NC(=S)c1ccc(N2CCC3CCCCC32)c(Cl)c1.
What is the InChIKey of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorobenzenecarbothioamide?
The InChIKey is RPMCOYPWOGMQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2S/c16-12-9-11(15(17)19)5-6-14(12)18-8-7-10-3-1-2-4-13(10)18/h5-6,9-10,13H,1-4,7-8H2,(H2,17,19).
What are the key properties of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorobenzenecarbothioamide?
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorobenzenecarbothioamide has a molecular weight of 294.85 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorobenzenecarbothioamide is sourced from PubChem (CID 82747165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).