1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methoxyphenyl)thiourea

C16H24N2OS — CID 11930350

IUPAC1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)N[C@@H]2CCC[C@@H](C)[C@H]2C)c1
InChIInChI=1S/C16H24N2OS/c1-11-6-4-9-15(12(11)2)18-16(20)17-13-7-5-8-14(10-13)19-3/h5,7-8,10-12,15H,4,6,9H2,1-3H3,(H2,17,18,20)/t11-,12-,15-/m1/s1
InChIKeyQQSHLRASBZISRQ-LALPHHSUSA-N
MW292.45 g/mol
LogP3.81
Rot. Bonds3

About 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methoxyphenyl)thiourea

1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methoxyphenyl)thiourea (PubChem CID 11930350) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methoxyphenyl)thiourea
PubChem CID11930350
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)N[C@@H]2CCC[C@@H](C)[C@H]2C)c1
InChIInChI=1S/C16H24N2OS/c1-11-6-4-9-15(12(11)2)18-16(20)17-13-7-5-8-14(10-13)19-3/h5,7-8,10-12,15H,4,6,9H2,1-3H3,(H2,17,18,20)/t11-,12-,15-/m1/s1
InChIKeyQQSHLRASBZISRQ-LALPHHSUSA-N
XLogP3.81
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,3-dimethylcyclohexyl)amino]-N-(3-methoxyphenyl)acetamide
CID 43180111
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]acetamide
CID 11929471
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-methoxyphenyl)thiourea
CID 11919190
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-methoxyphenyl)thiourea
CID 7942231
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(4-fluorophenyl)thiourea
CID 11922926
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 11914394
1-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-(3,5-dimethylphenyl)thiourea
CID 11914923
3-methoxy-N-[(1S,2S)-2-methylcyclopentyl]aniline
CID 96923143
(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]propanamide
CID 11929484
1-(4-methoxyphenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8616277
1-(2-adamantyl)-3-(3-methoxyphenyl)thiourea
CID 3495008
1-(3-methoxyphenyl)-3-(4-phenylcyclohexyl)thiourea
CID 45368524

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methoxyphenyl)thiourea (CID 11930350) is 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)N[C@@H]2CCC[C@@H](C)[C@H]2C)c1.
What is the InChIKey of 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methoxyphenyl)thiourea?
The InChIKey is QQSHLRASBZISRQ-LALPHHSUSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-11-6-4-9-15(12(11)2)18-16(20)17-13-7-5-8-14(10-13)19-3/h5,7-8,10-12,15H,4,6,9H2,1-3H3,(H2,17,18,20)/t11-,12-,15-/m1/s1.
What are the key properties of 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methoxyphenyl)thiourea?
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methoxyphenyl)thiourea has a molecular weight of 292.45 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 11930350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).