1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[(3-methyl-1-benzothiophene-2-carbonyl)amino]thiourea

C19H25N3OS2 — CID 11936462

IUPAC1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[(3-methyl-1-benzothiophene-2-carbonyl)amino]thiourea
SMILESCc1c(C(=O)NNC(=S)N[C@H]2CCC[C@@H](C)[C@@H]2C)sc2ccccc12
InChIInChI=1S/C19H25N3OS2/c1-11-7-6-9-15(12(11)2)20-19(24)22-21-18(23)17-13(3)14-8-4-5-10-16(14)25-17/h4-5,8,10-12,15H,6-7,9H2,1-3H3,(H,21,23)(H2,20,22,24)/t11-,12+,15+/m1/s1
InChIKeyKKCFJUOFDIEFAS-XUJVJEKNSA-N
MW375.56 g/mol
LogP4.14
Rot. Bonds2

About 1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[(3-methyl-1-benzothiophene-2-carbonyl)amino]thiourea

1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[(3-methyl-1-benzothiophene-2-carbonyl)amino]thiourea (PubChem CID 11936462) has the molecular formula C19H25N3OS2 and a molecular weight of 375.56 g/mol. Its IUPAC name is 1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[(3-methyl-1-benzothiophene-2-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[(3-methyl-1-benzothiophene-2-carbonyl)amino]thiourea
PubChem CID11936462
Molecular FormulaC19H25N3OS2
Molecular Weight375.56 g/mol
Exact Mass375.14
IUPAC Name1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[(3-methyl-1-benzothiophene-2-carbonyl)amino]thiourea
SMILESCc1c(C(=O)NNC(=S)N[C@H]2CCC[C@@H](C)[C@@H]2C)sc2ccccc12
InChIInChI=1S/C19H25N3OS2/c1-11-7-6-9-15(12(11)2)20-19(24)22-21-18(23)17-13(3)14-8-4-5-10-16(14)25-17/h4-5,8,10-12,15H,6-7,9H2,1-3H3,(H,21,23)(H2,20,22,24)/t11-,12+,15+/m1/s1
InChIKeyKKCFJUOFDIEFAS-XUJVJEKNSA-N
XLogP4.14
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[(3-methyl-1-benzothiophene-2-carbonyl)amino]thiourea with MolForge

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Related Compounds

1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(2-methylquinoline-4-carbonyl)amino]thiourea
CID 11946049
1-[(5-chlorothiophene-2-carbonyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946164
1-[(4-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946080
methyl 4-[[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]carbamoyl]benzoate
CID 11946360
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2,2-diphenylacetyl)amino]thiourea
CID 11946242
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[(4-propan-2-ylbenzoyl)amino]thiourea
CID 11946189
1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-propan-2-ylbenzoyl)amino]thiourea
CID 11946188
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]thiourea
CID 11934609
1-(2-bicyclo[2.2.1]heptanyl)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]thiourea
CID 16553936
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-phenylpropanoylamino)thiourea
CID 11946125
1-[(1R,2R)-2-methylcyclohexyl]-3-[(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)amino]thiourea
CID 8787113
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(4-nitrobenzoyl)amino]thiourea
CID 11946097

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[(3-methyl-1-benzothiophene-2-carbonyl)amino]thiourea?
The IUPAC name of 1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[(3-methyl-1-benzothiophene-2-carbonyl)amino]thiourea (CID 11936462) is 1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[(3-methyl-1-benzothiophene-2-carbonyl)amino]thiourea.
What is the SMILES notation for 1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[(3-methyl-1-benzothiophene-2-carbonyl)amino]thiourea?
The canonical SMILES for 1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[(3-methyl-1-benzothiophene-2-carbonyl)amino]thiourea is Cc1c(C(=O)NNC(=S)N[C@H]2CCC[C@@H](C)[C@@H]2C)sc2ccccc12.
What is the InChIKey of 1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[(3-methyl-1-benzothiophene-2-carbonyl)amino]thiourea?
The InChIKey is KKCFJUOFDIEFAS-XUJVJEKNSA-N. The full InChI is InChI=1S/C19H25N3OS2/c1-11-7-6-9-15(12(11)2)20-19(24)22-21-18(23)17-13(3)14-8-4-5-10-16(14)25-17/h4-5,8,10-12,15H,6-7,9H2,1-3H3,(H,21,23)(H2,20,22,24)/t11-,12+,15+/m1/s1.
What are the key properties of 1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[(3-methyl-1-benzothiophene-2-carbonyl)amino]thiourea?
1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[(3-methyl-1-benzothiophene-2-carbonyl)amino]thiourea has a molecular weight of 375.56 g/mol, XLogP of 4.14, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[(3-methyl-1-benzothiophene-2-carbonyl)amino]thiourea is sourced from PubChem (CID 11936462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).