1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-[(1R,2R)-2-methylcyclohexyl]thiourea

C17H24F2N2OS — CID 9283623

IUPAC1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
SMILESC[C@@H]1CCCC[C@H]1NC(=S)NCCc1ccc(OC(F)F)cc1
InChIInChI=1S/C17H24F2N2OS/c1-12-4-2-3-5-15(12)21-17(23)20-11-10-13-6-8-14(9-7-13)22-16(18)19/h6-9,12,15-16H,2-5,10-11H2,1H3,(H2,20,21,23)/t12-,15-/m1/s1
InChIKeyCWKQCIALZFGLMV-IUODEOHRSA-N
MW342.45 g/mol
LogP3.87
Rot. Bonds6

About 1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-[(1R,2R)-2-methylcyclohexyl]thiourea

1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-[(1R,2R)-2-methylcyclohexyl]thiourea (PubChem CID 9283623) has the molecular formula C17H24F2N2OS and a molecular weight of 342.45 g/mol. Its IUPAC name is 1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-[(1R,2R)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
PubChem CID9283623
Molecular FormulaC17H24F2N2OS
Molecular Weight342.45 g/mol
Exact Mass342.16
IUPAC Name1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
SMILESC[C@@H]1CCCC[C@H]1NC(=S)NCCc1ccc(OC(F)F)cc1
InChIInChI=1S/C17H24F2N2OS/c1-12-4-2-3-5-15(12)21-17(23)20-11-10-13-6-8-14(9-7-13)22-16(18)19/h6-9,12,15-16H,2-5,10-11H2,1H3,(H2,20,21,23)/t12-,15-/m1/s1
InChIKeyCWKQCIALZFGLMV-IUODEOHRSA-N
XLogP3.87
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 53.87
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-cyclohexyl-3-[2-[4-(difluoromethoxy)phenyl]ethyl]thiourea
CID 9283611
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8618263
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 9096186
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea
CID 8788628
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 2-[4-(difluoromethoxy)phenyl]acetate
CID 55386268
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2551173
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 4779643
N-[1-[2-[4-(difluoromethoxy)phenyl]ethylamino]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 18137229
1-benzyl-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 7924746
1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 9283612
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-methylsulfonylpyrrolidine-2-carboxamide
CID 51241320
N-[[4-(difluoromethoxy)phenyl]methyl]-2-[(2,3-dimethylcyclohexyl)amino]acetamide
CID 112805176

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-[(1R,2R)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-[(1R,2R)-2-methylcyclohexyl]thiourea (CID 9283623) is 1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-[(1R,2R)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-[(1R,2R)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-[(1R,2R)-2-methylcyclohexyl]thiourea is C[C@@H]1CCCC[C@H]1NC(=S)NCCc1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-[(1R,2R)-2-methylcyclohexyl]thiourea?
The InChIKey is CWKQCIALZFGLMV-IUODEOHRSA-N. The full InChI is InChI=1S/C17H24F2N2OS/c1-12-4-2-3-5-15(12)21-17(23)20-11-10-13-6-8-14(9-7-13)22-16(18)19/h6-9,12,15-16H,2-5,10-11H2,1H3,(H2,20,21,23)/t12-,15-/m1/s1.
What are the key properties of 1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-[(1R,2R)-2-methylcyclohexyl]thiourea?
1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-[(1R,2R)-2-methylcyclohexyl]thiourea has a molecular weight of 342.45 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-[(1R,2R)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 9283623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).