1-[3-chloro-5-(trifluoromethyl)phenyl]-3-phenylthiourea

C14H10ClF3N2S — CID 116699288

IUPAC1-[3-chloro-5-(trifluoromethyl)phenyl]-3-phenylthiourea
SMILESFC(F)(F)c1cc(Cl)cc(NC(=S)Nc2ccccc2)c1
InChIInChI=1S/C14H10ClF3N2S/c15-10-6-9(14(16,17)18)7-12(8-10)20-13(21)19-11-4-2-1-3-5-11/h1-8H,(H2,19,20,21)
InChIKeyWZNLUJWJKNCGRR-UHFFFAOYSA-N
MW330.76 g/mol
LogP5.17
Rot. Bonds2

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

1-[3-chloro-5-(trifluoromethyl)phenyl]-3-phenylthiourea (PubChem CID 116699288) has the molecular formula C14H10ClF3N2S and a molecular weight of 330.76 g/mol. Its IUPAC name is 1-[3-chloro-5-(trifluoromethyl)phenyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[3-chloro-5-(trifluoromethyl)phenyl]-3-phenylthiourea
PubChem CID116699288
Molecular FormulaC14H10ClF3N2S
Molecular Weight330.76 g/mol
Exact Mass330.02
IUPAC Name1-[3-chloro-5-(trifluoromethyl)phenyl]-3-phenylthiourea
SMILESFC(F)(F)c1cc(Cl)cc(NC(=S)Nc2ccccc2)c1
InChIInChI=1S/C14H10ClF3N2S/c15-10-6-9(14(16,17)18)7-12(8-10)20-13(21)19-11-4-2-1-3-5-11/h1-8H,(H2,19,20,21)
InChIKeyWZNLUJWJKNCGRR-UHFFFAOYSA-N
XLogP5.17
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.76
LogP ≤ 55.17
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-bromo-5-(trifluoromethyl)phenyl]-3-phenylthiourea
CID 115662379
1-anilino-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 2731554
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
2-[[3-chloro-5-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
CID 85472840
1-(4-aminophenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 18543145
1-[3,5-bis(trifluoromethyl)phenyl]-3-(4-propan-2-ylphenyl)thiourea
CID 19649224
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(1R,2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamothioylamino]-1,2-diphenylethyl]thiourea
CID 163335507
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea
CID 19649262
4-(phenylcarbamothioylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 28639160
1-[4-phenyl-5-(trifluoromethyl)thiophen-3-yl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2740275
1-(2-chloro-5-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 53489485
1-(3-acetylphenyl)-3-[3,5-bis(trifluoromethyl)phenyl]thiourea
CID 19649247

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-(trifluoromethyl)phenyl]-3-phenylthiourea?
The IUPAC name of 1-[3-chloro-5-(trifluoromethyl)phenyl]-3-phenylthiourea (CID 116699288) is 1-[3-chloro-5-(trifluoromethyl)phenyl]-3-phenylthiourea.
What is the SMILES notation for 1-[3-chloro-5-(trifluoromethyl)phenyl]-3-phenylthiourea?
The canonical SMILES for 1-[3-chloro-5-(trifluoromethyl)phenyl]-3-phenylthiourea is FC(F)(F)c1cc(Cl)cc(NC(=S)Nc2ccccc2)c1.
What is the InChIKey of 1-[3-chloro-5-(trifluoromethyl)phenyl]-3-phenylthiourea?
The InChIKey is WZNLUJWJKNCGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N2S/c15-10-6-9(14(16,17)18)7-12(8-10)20-13(21)19-11-4-2-1-3-5-11/h1-8H,(H2,19,20,21).
What are the key properties of 1-[3-chloro-5-(trifluoromethyl)phenyl]-3-phenylthiourea?
1-[3-chloro-5-(trifluoromethyl)phenyl]-3-phenylthiourea has a molecular weight of 330.76 g/mol, XLogP of 5.17, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-(trifluoromethyl)phenyl]-3-phenylthiourea is sourced from PubChem (CID 116699288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).