4-cyclohexyl-3-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1H-1,2,4-triazole-5-thione

C17H23N3S2 — CID 40595604

IUPAC4-cyclohexyl-3-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1H-1,2,4-triazole-5-thione
SMILESC[C@H]1CCc2c(-c3n[nH]c(=S)n3C3CCCCC3)csc2C1
InChIInChI=1S/C17H23N3S2/c1-11-7-8-13-14(10-22-15(13)9-11)16-18-19-17(21)20(16)12-5-3-2-4-6-12/h10-12H,2-9H2,1H3,(H,19,21)/t11-/m0/s1
InChIKeyHVSARAWVVQSSLW-NSHDSACASA-N
MW333.53 g/mol
LogP5.30
Rot. Bonds2

About 4-cyclohexyl-3-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1H-1,2,4-triazole-5-thione

4-cyclohexyl-3-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1H-1,2,4-triazole-5-thione (PubChem CID 40595604) has the molecular formula C17H23N3S2 and a molecular weight of 333.53 g/mol. Its IUPAC name is 4-cyclohexyl-3-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclohexyl-3-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1H-1,2,4-triazole-5-thione
PubChem CID40595604
Molecular FormulaC17H23N3S2
Molecular Weight333.53 g/mol
Exact Mass333.13
IUPAC Name4-cyclohexyl-3-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1H-1,2,4-triazole-5-thione
SMILESC[C@H]1CCc2c(-c3n[nH]c(=S)n3C3CCCCC3)csc2C1
InChIInChI=1S/C17H23N3S2/c1-11-7-8-13-14(10-22-15(13)9-11)16-18-19-17(21)20(16)12-5-3-2-4-6-12/h10-12H,2-9H2,1H3,(H,19,21)/t11-/m0/s1
InChIKeyHVSARAWVVQSSLW-NSHDSACASA-N
XLogP5.30
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.53
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-cyclohexyl-3-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1H-1,2,4-triazole-5-thione with MolForge

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Launch Full Analysis

Related Compounds

3-(5-ethylthiophen-3-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 3427728
4-butyl-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione
CID 3430262
3H-1,2,4-Triazole-3-thione, 2,4-dihydro-4-(1-phenylethyl)-5-(5-propyl-3-thienyl)-
CID 4105359
3-(4-ethyl-5-methyl-3-thiophenyl)-4-(phenylmethyl)-1H-1,2,4-triazole-5-thione
CID 843677
4-ethyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothien-3-yl)-4H-1,2,4-triazole-3-thiol
CID 4558276
4-ethyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1H-1,2,4-triazole-5-thione
CID 25198909
3-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
CID 3324499
4-allyl-5-(6-methyl-4,5,6,7-tetrahydro-1-benzothien-3-yl)-4H-1,2,4-triazole-3-thiol
CID 3422428
3-(4,5-dimethylthiophen-3-yl)-4-(1-phenylethyl)-1H-1,2,4-triazole-5-thione
CID 4129464
4-butyl-3-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole-5-thione
CID 5197412
4-ethyl-5-(4,5,6,7-tetrahydro-1-benzothien-3-yl)-4H-1,2,4-triazole-3-thiol
CID 843016
4-isobutyl-5-(4,5,6,7-tetrahydro-1-benzothien-3-yl)-4H-1,2,4-triazol-3-yl hydrosulfide
CID 843739

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclohexyl-3-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1H-1,2,4-triazole-5-thione (CID 40595604) is 4-cyclohexyl-3-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclohexyl-3-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclohexyl-3-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1H-1,2,4-triazole-5-thione is C[C@H]1CCc2c(-c3n[nH]c(=S)n3C3CCCCC3)csc2C1.
What is the InChIKey of 4-cyclohexyl-3-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1H-1,2,4-triazole-5-thione?
The InChIKey is HVSARAWVVQSSLW-NSHDSACASA-N. The full InChI is InChI=1S/C17H23N3S2/c1-11-7-8-13-14(10-22-15(13)9-11)16-18-19-17(21)20(16)12-5-3-2-4-6-12/h10-12H,2-9H2,1H3,(H,19,21)/t11-/m0/s1.
What are the key properties of 4-cyclohexyl-3-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1H-1,2,4-triazole-5-thione?
4-cyclohexyl-3-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1H-1,2,4-triazole-5-thione has a molecular weight of 333.53 g/mol, XLogP of 5.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-[(6S)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 40595604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).