1-carbamothioyl-3-[2-(trifluoromethyl)phenyl]urea

C9H8F3N3OS — CID 134125791

IUPAC1-carbamothioyl-3-[2-(trifluoromethyl)phenyl]urea
SMILESNC(=S)NC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C9H8F3N3OS/c10-9(11,12)5-3-1-2-4-6(5)14-8(16)15-7(13)17/h1-4H,(H4,13,14,15,16,17)
InChIKeyLFHCQZUSLCXWNZ-UHFFFAOYSA-N
MW263.24 g/mol
LogP2.07
Rot. Bonds1

About 1-carbamothioyl-3-[2-(trifluoromethyl)phenyl]urea

1-carbamothioyl-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 134125791) has the molecular formula C9H8F3N3OS and a molecular weight of 263.24 g/mol. Its IUPAC name is 1-carbamothioyl-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-carbamothioyl-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID134125791
Molecular FormulaC9H8F3N3OS
Molecular Weight263.24 g/mol
Exact Mass263.03
IUPAC Name1-carbamothioyl-3-[2-(trifluoromethyl)phenyl]urea
SMILESNC(=S)NC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C9H8F3N3OS/c10-9(11,12)5-3-1-2-4-6(5)14-8(16)15-7(13)17/h1-4H,(H4,13,14,15,16,17)
InChIKeyLFHCQZUSLCXWNZ-UHFFFAOYSA-N
XLogP2.07
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.24
LogP ≤ 52.07
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

N,N'-bis[2-(trifluoromethyl)phenyl]oxamide
CID 3696493
1-(4-amino-4-sulfanylidenebutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 62092794
[2-(trifluoromethyl)anilino]thiourea
CID 54297907
N-[2-(trifluoromethyl)phenyl]carbamoyl chloride
CID 84820766
N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 3410064
3-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 174707258
1-carbamothioyl-N-[2-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 80592381
2-methyl-2-[2-(trifluoromethyl)anilino]propanamide
CID 62312755
1-(diaminomethylideneamino)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 45033850
3-amino-3-hydroxyimino-N-[2-(trifluoromethyl)phenyl]propanamide
CID 57365498
[2-(trifluoromethyl)anilino]urea
CID 141255172
4-fluoro-N-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 881642

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-carbamothioyl-3-[2-(trifluoromethyl)phenyl]urea (CID 134125791) is 1-carbamothioyl-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-carbamothioyl-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-carbamothioyl-3-[2-(trifluoromethyl)phenyl]urea is NC(=S)NC(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-carbamothioyl-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is LFHCQZUSLCXWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3OS/c10-9(11,12)5-3-1-2-4-6(5)14-8(16)15-7(13)17/h1-4H,(H4,13,14,15,16,17).
What are the key properties of 1-carbamothioyl-3-[2-(trifluoromethyl)phenyl]urea?
1-carbamothioyl-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 263.24 g/mol, XLogP of 2.07, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 134125791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).