1-[(1S,2S)-2-methylcyclohexyl]-3-[(Z)-thiophen-3-ylmethylideneamino]thiourea

C13H19N3S2 — CID 9122288

IUPAC1-[(1S,2S)-2-methylcyclohexyl]-3-[(Z)-thiophen-3-ylmethylideneamino]thiourea
SMILESC[C@H]1CCCC[C@@H]1NC(=S)N/N=C\c1ccsc1
InChIInChI=1S/C13H19N3S2/c1-10-4-2-3-5-12(10)15-13(17)16-14-8-11-6-7-18-9-11/h6-10,12H,2-5H2,1H3,(H2,15,16,17)/b14-8-/t10-,12-/m0/s1
InChIKeyJWKVLRAQZMBKOM-VOFDWMSLSA-N
MW281.45 g/mol
LogP3.12
Rot. Bonds3

About 1-[(1S,2S)-2-methylcyclohexyl]-3-[(Z)-thiophen-3-ylmethylideneamino]thiourea

1-[(1S,2S)-2-methylcyclohexyl]-3-[(Z)-thiophen-3-ylmethylideneamino]thiourea (PubChem CID 9122288) has the molecular formula C13H19N3S2 and a molecular weight of 281.45 g/mol. Its IUPAC name is 1-[(1S,2S)-2-methylcyclohexyl]-3-[(Z)-thiophen-3-ylmethylideneamino]thiourea.

Molecular Properties

Compound Name1-[(1S,2S)-2-methylcyclohexyl]-3-[(Z)-thiophen-3-ylmethylideneamino]thiourea
PubChem CID9122288
Molecular FormulaC13H19N3S2
Molecular Weight281.45 g/mol
Exact Mass281.10
IUPAC Name1-[(1S,2S)-2-methylcyclohexyl]-3-[(Z)-thiophen-3-ylmethylideneamino]thiourea
SMILESC[C@H]1CCCC[C@@H]1NC(=S)N/N=C\c1ccsc1
InChIInChI=1S/C13H19N3S2/c1-10-4-2-3-5-12(10)15-13(17)16-14-8-11-6-7-18-9-11/h6-10,12H,2-5H2,1H3,(H2,15,16,17)/b14-8-/t10-,12-/m0/s1
InChIKeyJWKVLRAQZMBKOM-VOFDWMSLSA-N
XLogP3.12
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.45
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(4-methylphenyl)methylideneamino]thiourea
CID 9122245
1-[(Z)-(3-hydroxyphenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 9122213
4-[(Z)-[[(1S,2R)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]benzoate
CID 9122165
1-[(1R,2R)-2-methylcyclohexyl]-3-[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 9122277
1-[(1R,2S)-2-methylcyclohexyl]-3-[(Z)-(3-methylphenyl)methylideneamino]thiourea
CID 9122279
N-[4-[(Z)-[[(1S,2S)-2-methylcyclohexyl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide
CID 9122032
1-[(Z)-(3-fluorophenyl)methylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 9122210
1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 135816156
1-[(1R,2S)-2-methylcyclohexyl]-3-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]thiourea
CID 9122070
1-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 135816089
1-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 135747807
1-[(Z)-[4-[2-hydroxyethyl(methyl)amino]phenyl]methylideneamino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 9122392

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-methylcyclohexyl]-3-[(Z)-thiophen-3-ylmethylideneamino]thiourea?
The IUPAC name of 1-[(1S,2S)-2-methylcyclohexyl]-3-[(Z)-thiophen-3-ylmethylideneamino]thiourea (CID 9122288) is 1-[(1S,2S)-2-methylcyclohexyl]-3-[(Z)-thiophen-3-ylmethylideneamino]thiourea.
What is the SMILES notation for 1-[(1S,2S)-2-methylcyclohexyl]-3-[(Z)-thiophen-3-ylmethylideneamino]thiourea?
The canonical SMILES for 1-[(1S,2S)-2-methylcyclohexyl]-3-[(Z)-thiophen-3-ylmethylideneamino]thiourea is C[C@H]1CCCC[C@@H]1NC(=S)N/N=C\c1ccsc1.
What is the InChIKey of 1-[(1S,2S)-2-methylcyclohexyl]-3-[(Z)-thiophen-3-ylmethylideneamino]thiourea?
The InChIKey is JWKVLRAQZMBKOM-VOFDWMSLSA-N. The full InChI is InChI=1S/C13H19N3S2/c1-10-4-2-3-5-12(10)15-13(17)16-14-8-11-6-7-18-9-11/h6-10,12H,2-5H2,1H3,(H2,15,16,17)/b14-8-/t10-,12-/m0/s1.
What are the key properties of 1-[(1S,2S)-2-methylcyclohexyl]-3-[(Z)-thiophen-3-ylmethylideneamino]thiourea?
1-[(1S,2S)-2-methylcyclohexyl]-3-[(Z)-thiophen-3-ylmethylideneamino]thiourea has a molecular weight of 281.45 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-methylcyclohexyl]-3-[(Z)-thiophen-3-ylmethylideneamino]thiourea is sourced from PubChem (CID 9122288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).