(4aR,8aS)-N-(3-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide

C17H24N2S — CID 8657792

IUPAC(4aR,8aS)-N-(3-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
SMILESCc1cccc(NC(=S)N2CC[C@H]3CCCC[C@@H]3C2)c1
InChIInChI=1S/C17H24N2S/c1-13-5-4-8-16(11-13)18-17(20)19-10-9-14-6-2-3-7-15(14)12-19/h4-5,8,11,14-15H,2-3,6-7,9-10,12H2,1H3,(H,18,20)/t14-,15-/m1/s1
InChIKeyODYLNPCMPCYEPS-HUUCEWRRSA-N
MW288.46 g/mol
LogP4.20
Rot. Bonds1

About (4aR,8aS)-N-(3-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide

(4aR,8aS)-N-(3-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide (PubChem CID 8657792) has the molecular formula C17H24N2S and a molecular weight of 288.46 g/mol. Its IUPAC name is (4aR,8aS)-N-(3-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide.

Molecular Properties

Compound Name(4aR,8aS)-N-(3-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
PubChem CID8657792
Molecular FormulaC17H24N2S
Molecular Weight288.46 g/mol
Exact Mass288.17
IUPAC Name(4aR,8aS)-N-(3-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
SMILESCc1cccc(NC(=S)N2CC[C@H]3CCCC[C@@H]3C2)c1
InChIInChI=1S/C17H24N2S/c1-13-5-4-8-16(11-13)18-17(20)19-10-9-14-6-2-3-7-15(14)12-19/h4-5,8,11,14-15H,2-3,6-7,9-10,12H2,1H3,(H,18,20)/t14-,15-/m1/s1
InChIKeyODYLNPCMPCYEPS-HUUCEWRRSA-N
XLogP4.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.46
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-hydroxy-N-(3-methylphenyl)piperidine-1-carbothioamide
CID 8628249
(3S)-3-hydroxy-N-(3-methylphenyl)piperidine-1-carbothioamide
CID 8628247
ethyl (3S)-1-[(3-methylphenyl)carbamothioyl]piperidine-3-carboxylate
CID 7943280
2-ethyl-N-(3-methylphenyl)piperidine-1-carbothioamide
CID 3620370
(3S)-1-acetyl-N-(3-methylphenyl)piperidine-3-carboxamide
CID 9039260
(4aS,8aR)-N-(2,5-dimethylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51943981
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N-(3-methylphenyl)acetamide
CID 155981782
1-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-(3-methylphenyl)thiourea
CID 43075817
(2R)-1-[(3-methylphenyl)carbamothioyl]pyrrolidine-2-carboxamide
CID 8680082
1-cycloheptyl-3-(3-methylphenyl)thiourea
CID 8627954
(4aR,8aS)-N-benzyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide
CID 8724671
4-(4-fluorophenyl)-N-(3-methylphenyl)piperazine-1-carbothioamide
CID 2175797

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-N-(3-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide?
The IUPAC name of (4aR,8aS)-N-(3-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide (CID 8657792) is (4aR,8aS)-N-(3-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide.
What is the SMILES notation for (4aR,8aS)-N-(3-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide?
The canonical SMILES for (4aR,8aS)-N-(3-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide is Cc1cccc(NC(=S)N2CC[C@H]3CCCC[C@@H]3C2)c1.
What is the InChIKey of (4aR,8aS)-N-(3-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide?
The InChIKey is ODYLNPCMPCYEPS-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H24N2S/c1-13-5-4-8-16(11-13)18-17(20)19-10-9-14-6-2-3-7-15(14)12-19/h4-5,8,11,14-15H,2-3,6-7,9-10,12H2,1H3,(H,18,20)/t14-,15-/m1/s1.
What are the key properties of (4aR,8aS)-N-(3-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide?
(4aR,8aS)-N-(3-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide has a molecular weight of 288.46 g/mol, XLogP of 4.20, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-N-(3-methylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbothioamide is sourced from PubChem (CID 8657792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).