1-[2-chloro-4-(trifluoromethyl)phenyl]-3-cyclohexylthiourea

C14H16ClF3N2S — CID 116508638

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

About 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-cyclohexylthiourea

1-[2-chloro-4-(trifluoromethyl)phenyl]-3-cyclohexylthiourea (PubChem CID 116508638) has the molecular formula C14H16ClF3N2S and a molecular weight of 336.81 g/mol. Its IUPAC name is 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-[2-chloro-4-(trifluoromethyl)phenyl]-3-cyclohexylthiourea
PubChem CID116508638
Molecular FormulaC14H16ClF3N2S
Molecular Weight336.81 g/mol
Exact Mass336.07
IUPAC Name1-[2-chloro-4-(trifluoromethyl)phenyl]-3-cyclohexylthiourea
SMILESFC(F)(F)c1ccc(NC(=S)NC2CCCCC2)c(Cl)c1
InChIInChI=1S/C14H16ClF3N2S/c15-11-8-9(14(16,17)18)6-7-12(11)20-13(21)19-10-4-2-1-3-5-10/h6-8,10H,1-5H2,(H2,19,20,21)
InChIKeyNCIGTBJXVIYFOE-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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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-cyclohexylthiourea?
The IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-cyclohexylthiourea (CID 116508638) is 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-cyclohexylthiourea.
What is the SMILES notation for 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-cyclohexylthiourea?
The canonical SMILES for 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-cyclohexylthiourea is FC(F)(F)c1ccc(NC(=S)NC2CCCCC2)c(Cl)c1.
What is the InChIKey of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-cyclohexylthiourea?
The InChIKey is NCIGTBJXVIYFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N2S/c15-11-8-9(14(16,17)18)6-7-12(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-4-(trifluoromethyl)phenyl]-3-cyclohexylthiourea?
1-[2-chloro-4-(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-4-(trifluoromethyl)phenyl]-3-cyclohexylthiourea is sourced from PubChem (CID 116508638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).