1-[(1S,2S)-2-methylcyclohexyl]-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea

C15H20N4OS — CID 8615405

IUPAC1-[(1S,2S)-2-methylcyclohexyl]-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea
SMILESC[C@H]1CCCC[C@@H]1NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C15H20N4OS/c1-9-4-2-3-5-11(9)19-15(21)16-10-6-7-12-13(8-10)18-14(20)17-12/h6-9,11H,2-5H2,1H3,(H2,16,19,21)(H2,17,18,20)/t9-,11-/m0/s1
InChIKeyHEEIOCBSOWVLOO-ONGXEEELSA-N
MW304.42 g/mol
LogP2.72
Rot. Bonds2

About 1-[(1S,2S)-2-methylcyclohexyl]-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea

1-[(1S,2S)-2-methylcyclohexyl]-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea (PubChem CID 8615405) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is 1-[(1S,2S)-2-methylcyclohexyl]-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea.

Molecular Properties

Compound Name1-[(1S,2S)-2-methylcyclohexyl]-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea
PubChem CID8615405
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name1-[(1S,2S)-2-methylcyclohexyl]-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea
SMILESC[C@H]1CCCC[C@@H]1NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C15H20N4OS/c1-9-4-2-3-5-11(9)19-15(21)16-10-6-7-12-13(8-10)18-14(20)17-12/h6-9,11H,2-5H2,1H3,(H2,16,19,21)(H2,17,18,20)/t9-,11-/m0/s1
InChIKeyHEEIOCBSOWVLOO-ONGXEEELSA-N
XLogP2.72
TPSA72.71 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,2S)-2-methylcyclohexyl]-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea
CID 8615400
1-(3,4-difluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8669123
1-(3,4-dichlorophenyl)-3-(2-methylcyclohexyl)thiourea
CID 19652564
1-(3-chloro-4-fluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8625546
1-(3,5-dimethylphenyl)-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 8616309
1-(3,5-dimethylphenyl)-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8616302
1-(4-methoxyphenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8616277
1-[(1S,2R)-2-methylcyclohexyl]-3-(4-methylsulfanylphenyl)thiourea
CID 8564855
3-methyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)pyrrolidine-2-carboxamide
CID 102777495
1-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8614468
1-[3-(dimethylsulfamoyl)-4-methylphenyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 8614474
trans-(1R,2R)-2-methyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)cyclopropane-1-carboxamide
CID 51532166

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-methylcyclohexyl]-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea?
The IUPAC name of 1-[(1S,2S)-2-methylcyclohexyl]-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea (CID 8615405) is 1-[(1S,2S)-2-methylcyclohexyl]-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea.
What is the SMILES notation for 1-[(1S,2S)-2-methylcyclohexyl]-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea?
The canonical SMILES for 1-[(1S,2S)-2-methylcyclohexyl]-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea is C[C@H]1CCCC[C@@H]1NC(=S)Nc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 1-[(1S,2S)-2-methylcyclohexyl]-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea?
The InChIKey is HEEIOCBSOWVLOO-ONGXEEELSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-9-4-2-3-5-11(9)19-15(21)16-10-6-7-12-13(8-10)18-14(20)17-12/h6-9,11H,2-5H2,1H3,(H2,16,19,21)(H2,17,18,20)/t9-,11-/m0/s1.
What are the key properties of 1-[(1S,2S)-2-methylcyclohexyl]-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea?
1-[(1S,2S)-2-methylcyclohexyl]-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea has a molecular weight of 304.42 g/mol, XLogP of 2.72, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-methylcyclohexyl]-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea is sourced from PubChem (CID 8615405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).