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

C17H23ClN2S — CID 102666075

IUPAC4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccc(CN2CCC3CCCCC3C2)c(Cl)c1
InChIInChI=1S/C17H23ClN2S/c18-16-9-13(17(19)21)5-6-15(16)11-20-8-7-12-3-1-2-4-14(12)10-20/h5-6,9,12,14H,1-4,7-8,10-11H2,(H2,19,21)
InChIKeyKPXGAZAGDQXPBN-UHFFFAOYSA-N
MW322.90 g/mol
LogP3.99
Rot. Bonds3

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

4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-chlorobenzenecarbothioamide (PubChem CID 102666075) has the molecular formula C17H23ClN2S and a molecular weight of 322.90 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-chlorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-chlorobenzenecarbothioamide
PubChem CID102666075
Molecular FormulaC17H23ClN2S
Molecular Weight322.90 g/mol
Exact Mass322.13
IUPAC Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-chlorobenzenecarbothioamide
SMILESNC(=S)c1ccc(CN2CCC3CCCCC3C2)c(Cl)c1
InChIInChI=1S/C17H23ClN2S/c18-16-9-13(17(19)21)5-6-15(16)11-20-8-7-12-3-1-2-4-14(12)10-20/h5-6,9,12,14H,1-4,7-8,10-11H2,(H2,19,21)
InChIKeyKPXGAZAGDQXPBN-UHFFFAOYSA-N
XLogP3.99
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.90
LogP ≤ 53.99
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

4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)benzenecarbothioamide
CID 43620397
3-chloro-4-[[3-(2-hydroxyethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 102666368
1-[(4-carbamothioyl-2-chlorophenyl)methyl]piperidine-4-carboxamide
CID 102666009
N-[1-[(4-carbamothioyl-2-chlorophenyl)methyl]pyrrolidin-3-yl]acetamide
CID 102666341
3-chloro-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzenecarbothioamide
CID 102666137
3-chloro-4-[(3,3-dimethylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 102666268
2-[(4,6-dichloro-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 116518828
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorobenzenecarbothioamide
CID 82747165
3-chloro-4-[(3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 102666281
3-chloro-4-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]benzenecarbothioamide
CID 102666309
4-[(3-hydroxypyrrolidin-1-yl)methyl]-3-methylbenzenecarbothioamide
CID 114481915
3-chloro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 102667905

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-chlorobenzenecarbothioamide?
The IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-chlorobenzenecarbothioamide (CID 102666075) is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-chlorobenzenecarbothioamide.
What is the SMILES notation for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-chlorobenzenecarbothioamide?
The canonical SMILES for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-chlorobenzenecarbothioamide is NC(=S)c1ccc(CN2CCC3CCCCC3C2)c(Cl)c1.
What is the InChIKey of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-chlorobenzenecarbothioamide?
The InChIKey is KPXGAZAGDQXPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2S/c18-16-9-13(17(19)21)5-6-15(16)11-20-8-7-12-3-1-2-4-14(12)10-20/h5-6,9,12,14H,1-4,7-8,10-11H2,(H2,19,21).
What are the key properties of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-chlorobenzenecarbothioamide?
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-chlorobenzenecarbothioamide has a molecular weight of 322.90 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-3-chlorobenzenecarbothioamide is sourced from PubChem (CID 102666075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).