1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea

C17H24F2N2O2S — CID 9096186

IUPAC1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
SMILESCOc1cc(CNC(=S)N[C@H]2CCCC[C@@H]2C)ccc1OC(F)F
InChIInChI=1S/C17H24F2N2O2S/c1-11-5-3-4-6-13(11)21-17(24)20-10-12-7-8-14(23-16(18)19)15(9-12)22-2/h7-9,11,13,16H,3-6,10H2,1-2H3,(H2,20,21,24)/t11-,13-/m0/s1
InChIKeyGZSAXVVDAIZYSL-AAEUAGOBSA-N
MW358.45 g/mol
LogP3.84
Rot. Bonds6

About 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea

1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea (PubChem CID 9096186) has the molecular formula C17H24F2N2O2S and a molecular weight of 358.45 g/mol. Its IUPAC name is 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
PubChem CID9096186
Molecular FormulaC17H24F2N2O2S
Molecular Weight358.45 g/mol
Exact Mass358.15
IUPAC Name1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
SMILESCOc1cc(CNC(=S)N[C@H]2CCCC[C@@H]2C)ccc1OC(F)F
InChIInChI=1S/C17H24F2N2O2S/c1-11-5-3-4-6-13(11)21-17(24)20-10-12-7-8-14(23-16(18)19)15(9-12)22-2/h7-9,11,13,16H,3-6,10H2,1-2H3,(H2,20,21,24)/t11-,13-/m0/s1
InChIKeyGZSAXVVDAIZYSL-AAEUAGOBSA-N
XLogP3.84
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8618263
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9096178
1-cyclopentyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea
CID 19680174
1-[(3-methoxyphenyl)methyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 9094238
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea
CID 8788628
1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 9283623
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-methylcyclopropane-1-carboxamide
CID 47009227
1-benzyl-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 7924746
2-(cyclooctylamino)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide
CID 8558997
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(1S,2R)-2-methylcyclohexyl]oxamide
CID 40720382
(3S)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-methoxypiperidine-1-carboxamide
CID 95329456
4-(difluoromethoxy)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-methoxybenzamide
CID 11919951

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea (CID 9096186) is 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea is COc1cc(CNC(=S)N[C@H]2CCCC[C@@H]2C)ccc1OC(F)F.
What is the InChIKey of 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
The InChIKey is GZSAXVVDAIZYSL-AAEUAGOBSA-N. The full InChI is InChI=1S/C17H24F2N2O2S/c1-11-5-3-4-6-13(11)21-17(24)20-10-12-7-8-14(23-16(18)19)15(9-12)22-2/h7-9,11,13,16H,3-6,10H2,1-2H3,(H2,20,21,24)/t11-,13-/m0/s1.
What are the key properties of 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea?
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea has a molecular weight of 358.45 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 9096186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).