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

C15H11ClF3N3OS — CID 66553555

IUPAC1-(4-carbamothioylphenyl)-3-[2-chloro-4-(trifluoromethyl)phenyl]urea
SMILESNC(=S)c1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C15H11ClF3N3OS/c16-11-7-9(15(17,18)19)3-6-12(11)22-14(23)21-10-4-1-8(2-5-10)13(20)24/h1-7H,(H2,20,24)(H2,21,22,23)
InChIKeyHVTIFMKSUGIJBF-UHFFFAOYSA-N
MW373.79 g/mol
LogP4.64
Rot. Bonds3

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

1-(4-carbamothioylphenyl)-3-[2-chloro-4-(trifluoromethyl)phenyl]urea (PubChem CID 66553555) has the molecular formula C15H11ClF3N3OS and a molecular weight of 373.79 g/mol. Its IUPAC name is 1-(4-carbamothioylphenyl)-3-[2-chloro-4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-carbamothioylphenyl)-3-[2-chloro-4-(trifluoromethyl)phenyl]urea
PubChem CID66553555
Molecular FormulaC15H11ClF3N3OS
Molecular Weight373.79 g/mol
Exact Mass373.03
IUPAC Name1-(4-carbamothioylphenyl)-3-[2-chloro-4-(trifluoromethyl)phenyl]urea
SMILESNC(=S)c1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C15H11ClF3N3OS/c16-11-7-9(15(17,18)19)3-6-12(11)22-14(23)21-10-4-1-8(2-5-10)13(20)24/h1-7H,(H2,20,24)(H2,21,22,23)
InChIKeyHVTIFMKSUGIJBF-UHFFFAOYSA-N
XLogP4.64
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.79
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 108896282
2-carbamothioyl-N-[2-chloro-4-(trifluoromethyl)phenyl]butanamide
CID 63669300
1-(4-bromophenyl)-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 17300332
1-(4-amino-2-chlorophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 127573768
2-amino-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
CID 43707397
ethyl 4-[4-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 56683575
2-chloro-N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoyl]acetamide
CID 63669317
N-[[2-chloro-4-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17100502
(4-carbamothioyl-2-chlorophenyl)urea
CID 107808654
N-[2-chloro-4-(trifluoromethyl)phenyl]-4-propan-2-ylbenzamide
CID 17102264
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-iodoacetamide
CID 166140537
4-[2-fluoro-5-(trifluoromethyl)anilino]benzenecarbothioamide
CID 63037884

Frequently Asked Questions

What is the IUPAC name of 1-(4-carbamothioylphenyl)-3-[2-chloro-4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(4-carbamothioylphenyl)-3-[2-chloro-4-(trifluoromethyl)phenyl]urea (CID 66553555) is 1-(4-carbamothioylphenyl)-3-[2-chloro-4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(4-carbamothioylphenyl)-3-[2-chloro-4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(4-carbamothioylphenyl)-3-[2-chloro-4-(trifluoromethyl)phenyl]urea is NC(=S)c1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of 1-(4-carbamothioylphenyl)-3-[2-chloro-4-(trifluoromethyl)phenyl]urea?
The InChIKey is HVTIFMKSUGIJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3N3OS/c16-11-7-9(15(17,18)19)3-6-12(11)22-14(23)21-10-4-1-8(2-5-10)13(20)24/h1-7H,(H2,20,24)(H2,21,22,23).
What are the key properties of 1-(4-carbamothioylphenyl)-3-[2-chloro-4-(trifluoromethyl)phenyl]urea?
1-(4-carbamothioylphenyl)-3-[2-chloro-4-(trifluoromethyl)phenyl]urea has a molecular weight of 373.79 g/mol, XLogP of 4.64, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-carbamothioylphenyl)-3-[2-chloro-4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 66553555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).