1-(3,4-difluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea

C14H18F2N2S — CID 8669123

IUPAC1-(3,4-difluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
SMILESC[C@H]1CCCC[C@H]1NC(=S)Nc1ccc(F)c(F)c1
InChIInChI=1S/C14H18F2N2S/c1-9-4-2-3-5-13(9)18-14(19)17-10-6-7-11(15)12(16)8-10/h6-9,13H,2-5H2,1H3,(H2,17,18,19)/t9-,13+/m0/s1
InChIKeyHZTMGKAOCCOTTB-TVQRCGJNSA-N
MW284.38 g/mol
LogP3.83
Rot. Bonds2

About 1-(3,4-difluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea

1-(3,4-difluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea (PubChem CID 8669123) has the molecular formula C14H18F2N2S and a molecular weight of 284.38 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
PubChem CID8669123
Molecular FormulaC14H18F2N2S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name1-(3,4-difluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
SMILESC[C@H]1CCCC[C@H]1NC(=S)Nc1ccc(F)c(F)c1
InChIInChI=1S/C14H18F2N2S/c1-9-4-2-3-5-13(9)18-14(19)17-10-6-7-11(15)12(16)8-10/h6-9,13H,2-5H2,1H3,(H2,17,18,19)/t9-,13+/m0/s1
InChIKeyHZTMGKAOCCOTTB-TVQRCGJNSA-N
XLogP3.83
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8625546
1-(3,4-dichlorophenyl)-3-(2-methylcyclohexyl)thiourea
CID 19652564
1-(5-chloro-2-fluorophenyl)-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 8677328
1-(2,5-difluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8668974
1-[(1S,2R)-2-methylcyclohexyl]-3-(4-methylsulfanylphenyl)thiourea
CID 8564855
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-(2-methylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19652578
1-(4-methoxyphenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8616277
2-fluoro-5-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]benzamide
CID 94059666
1-[(1S,2S)-2-methylcyclohexyl]-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea
CID 8615405
1-[(1R,2S)-2-methylcyclohexyl]-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea
CID 8615400

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-(3,4-difluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea (CID 8669123) is 1-(3,4-difluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea is C[C@H]1CCCC[C@H]1NC(=S)Nc1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
The InChIKey is HZTMGKAOCCOTTB-TVQRCGJNSA-N. The full InChI is InChI=1S/C14H18F2N2S/c1-9-4-2-3-5-13(9)18-14(19)17-10-6-7-11(15)12(16)8-10/h6-9,13H,2-5H2,1H3,(H2,17,18,19)/t9-,13+/m0/s1.
What are the key properties of 1-(3,4-difluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
1-(3,4-difluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea has a molecular weight of 284.38 g/mol, XLogP of 3.83, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 8669123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).