1-[2-chloro-5-(trifluoromethyl)phenyl]-3-cyclohexylthiourea

C14H16ClF3N2S — CID 2731674

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-3-cyclohexylthiourea
SMILESFC(F)(F)c1ccc(Cl)c(NC(=S)NC2CCCCC2)c1
InChIInChI=1S/C14H16ClF3N2S/c15-11-7-6-9(14(16,17)18)8-12(11)20-13(21)19-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H2,19,20,21)
InChIKeyKSAKFUPQKMAALM-UHFFFAOYSA-N
MW336.81 g/mol
LogP4.98
Rot. Bonds2

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-cyclohexylthiourea

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-cyclohexylthiourea (PubChem CID 2731674) has the molecular formula C14H16ClF3N2S and a molecular weight of 336.81 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-cyclohexylthiourea
PubChem CID2731674
Molecular FormulaC14H16ClF3N2S
Molecular Weight336.81 g/mol
Exact Mass336.07
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-cyclohexylthiourea
SMILESFC(F)(F)c1ccc(Cl)c(NC(=S)NC2CCCCC2)c1
InChIInChI=1S/C14H16ClF3N2S/c15-11-7-6-9(14(16,17)18)8-12(11)20-13(21)19-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H2,19,20,21)
InChIKeyKSAKFUPQKMAALM-UHFFFAOYSA-N
XLogP4.98
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.81
LogP ≤ 54.98
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-chloro-4-(trifluoromethyl)phenyl]-3-cyclohexylthiourea
CID 116508638
1-(5-bromo-2-chlorophenyl)-3-cyclopentylthiourea
CID 116508391
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cycloheptylthiourea
CID 100601519
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-3-cyclohexylpropanamide
CID 54787017
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-piperidin-3-ylurea
CID 165430468
1-acetamido-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
CID 22752085
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(3,5-difluorophenyl)thiourea
CID 53488933
1-(4-chloro-3-fluorophenyl)-3-cyclohexylthiourea
CID 115577568
5-[2-chloro-5-(trifluoromethyl)anilino]-N-cyclohexylpyrazine-2-carboxamide
CID 109274775
cis-(1S,2R)-2-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 819921
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(3S)-pyrrolidin-3-yl]urea;hydrochloride
CID 165430475
1-(3-chloro-2-hydroxyphenyl)-3-cyclohexylthiourea
CID 87656204

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-cyclohexylthiourea?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-cyclohexylthiourea (CID 2731674) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-cyclohexylthiourea.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-cyclohexylthiourea?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-cyclohexylthiourea is FC(F)(F)c1ccc(Cl)c(NC(=S)NC2CCCCC2)c1.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-cyclohexylthiourea?
The InChIKey is KSAKFUPQKMAALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N2S/c15-11-7-6-9(14(16,17)18)8-12(11)20-13(21)19-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H2,19,20,21).
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-cyclohexylthiourea?
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-cyclohexylthiourea has a molecular weight of 336.81 g/mol, XLogP of 4.98, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-cyclohexylthiourea is sourced from PubChem (CID 2731674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).