1-[(3-methoxyphenyl)methyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea

C16H24N2OS — CID 9094238

IUPAC1-[(3-methoxyphenyl)methyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
SMILESCOc1cccc(CNC(=S)N[C@H]2CCCC[C@@H]2C)c1
InChIInChI=1S/C16H24N2OS/c1-12-6-3-4-9-15(12)18-16(20)17-11-13-7-5-8-14(10-13)19-2/h5,7-8,10,12,15H,3-4,6,9,11H2,1-2H3,(H2,17,18,20)/t12-,15-/m0/s1
InChIKeyBHZBHHLUOBEKGG-WFASDCNBSA-N
MW292.45 g/mol
LogP3.24
Rot. Bonds4

About 1-[(3-methoxyphenyl)methyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea

1-[(3-methoxyphenyl)methyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea (PubChem CID 9094238) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
PubChem CID9094238
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name1-[(3-methoxyphenyl)methyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
SMILESCOc1cccc(CNC(=S)N[C@H]2CCCC[C@@H]2C)c1
InChIInChI=1S/C16H24N2OS/c1-12-6-3-4-9-15(12)18-16(20)17-11-13-7-5-8-14(10-13)19-2/h5,7-8,10,12,15H,3-4,6,9,11H2,1-2H3,(H2,17,18,20)/t12-,15-/m0/s1
InChIKeyBHZBHHLUOBEKGG-WFASDCNBSA-N
XLogP3.24
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 53.24
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

1-benzyl-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 7924746
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 9096186
trans-(1S,2S)-1-N,2-N-bis[(3-methoxyphenyl)methyl]cyclohexane-1,2-diamine
CID 132575811
1-(4-cyclopentyloxyphenyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 100763171
1-amino-3-[(3-methoxyphenyl)methyl]thiourea
CID 58338480
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8618263
1-(4-methoxyphenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8616277
1-(2-methylcyclohexyl)-3-(thiophen-2-ylmethyl)thiourea
CID 46800412
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methoxyphenyl)thiourea
CID 11930350
1-[(4R)-4-(3-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8789006
2-methoxy-N-[(3-methoxyphenyl)methyl]cyclohexan-1-amine
CID 60874496
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 3589166

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea (CID 9094238) is 1-[(3-methoxyphenyl)methyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea is COc1cccc(CNC(=S)N[C@H]2CCCC[C@@H]2C)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
The InChIKey is BHZBHHLUOBEKGG-WFASDCNBSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-12-6-3-4-9-15(12)18-16(20)17-11-13-7-5-8-14(10-13)19-2/h5,7-8,10,12,15H,3-4,6,9,11H2,1-2H3,(H2,17,18,20)/t12-,15-/m0/s1.
What are the key properties of 1-[(3-methoxyphenyl)methyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
1-[(3-methoxyphenyl)methyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea has a molecular weight of 292.45 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 9094238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).