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

C14H18ClFN2S — CID 8669085

IUPAC1-(2-chloro-4-fluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
SMILESC[C@H]1CCCC[C@H]1NC(=S)Nc1ccc(F)cc1Cl
InChIInChI=1S/C14H18ClFN2S/c1-9-4-2-3-5-12(9)17-14(19)18-13-7-6-10(16)8-11(13)15/h6-9,12H,2-5H2,1H3,(H2,17,18,19)/t9-,12+/m0/s1
InChIKeyNMZKKCRVQMBNPG-JOYOIKCWSA-N
MW300.83 g/mol
LogP4.34
Rot. Bonds2

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

1-(2-chloro-4-fluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea (PubChem CID 8669085) has the molecular formula C14H18ClFN2S and a molecular weight of 300.83 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
PubChem CID8669085
Molecular FormulaC14H18ClFN2S
Molecular Weight300.83 g/mol
Exact Mass300.09
IUPAC Name1-(2-chloro-4-fluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
SMILESC[C@H]1CCCC[C@H]1NC(=S)Nc1ccc(F)cc1Cl
InChIInChI=1S/C14H18ClFN2S/c1-9-4-2-3-5-12(9)17-14(19)18-13-7-6-10(16)8-11(13)15/h6-9,12H,2-5H2,1H3,(H2,17,18,19)/t9-,12+/m0/s1
InChIKeyNMZKKCRVQMBNPG-JOYOIKCWSA-N
XLogP4.34
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.83
LogP ≤ 54.34
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-(2,4-dichlorophenyl)-3-(2-methylcyclohexyl)thiourea
CID 4020555
1-(2,5-difluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8668974
1-(5-chloro-2-fluorophenyl)-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 8677328
1-(2,4-difluorophenyl)-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea
CID 8654321
1-(3-chloro-2-fluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8788556
1-(3-chloro-4-fluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8625546
1-(3,4-dichlorophenyl)-3-(2-methylcyclohexyl)thiourea
CID 19652564
1-(4-chloro-2,5-dimethoxyphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8787495
1-(2,6-dichlorophenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8657490
2-chloro-5-fluoro-N-(2-methylcyclohexyl)aniline
CID 107527174
1-(3,5-dimethylphenyl)-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 8616309
1-(3,5-dimethylphenyl)-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8616302

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea (CID 8669085) is 1-(2-chloro-4-fluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea is C[C@H]1CCCC[C@H]1NC(=S)Nc1ccc(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
The InChIKey is NMZKKCRVQMBNPG-JOYOIKCWSA-N. The full InChI is InChI=1S/C14H18ClFN2S/c1-9-4-2-3-5-12(9)17-14(19)18-13-7-6-10(16)8-11(13)15/h6-9,12H,2-5H2,1H3,(H2,17,18,19)/t9-,12+/m0/s1.
What are the key properties of 1-(2-chloro-4-fluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
1-(2-chloro-4-fluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea has a molecular weight of 300.83 g/mol, XLogP of 4.34, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 8669085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).