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

C14H11F3N2OS — CID 108886280

IUPAC1-(2-sulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1ccccc1S
InChIInChI=1S/C14H11F3N2OS/c15-14(16,17)9-4-3-5-10(8-9)18-13(20)19-11-6-1-2-7-12(11)21/h1-8,21H,(H2,18,19,20)
InChIKeyJRQPZHRFWNPGIA-UHFFFAOYSA-N
MW312.32 g/mol
LogP4.64
Rot. Bonds2

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

1-(2-sulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 108886280) has the molecular formula C14H11F3N2OS and a molecular weight of 312.32 g/mol. Its IUPAC name is 1-(2-sulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-sulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID108886280
Molecular FormulaC14H11F3N2OS
Molecular Weight312.32 g/mol
Exact Mass312.05
IUPAC Name1-(2-sulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1ccccc1S
InChIInChI=1S/C14H11F3N2OS/c15-14(16,17)9-4-3-5-10(8-9)18-13(20)19-11-6-1-2-7-12(11)21/h1-8,21H,(H2,18,19,20)
InChIKeyJRQPZHRFWNPGIA-UHFFFAOYSA-N
XLogP4.64
TPSA41.13 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetic acid
CID 10268726
1-(2-phenylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2421688
1-[3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea
CID 2305670
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 4173499
1-(5-methylnaphthalen-1-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 170254167
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892
1-(3-acetylphenyl)-3-(2-sulfanylphenyl)urea
CID 108886351
1-(3-amino-4-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 63063127
1-(2,5-dimethylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 4101764
1-anilino-3-[3-(trifluoromethyl)phenyl]urea
CID 4549363
N-[3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 2359720

Frequently Asked Questions

What is the IUPAC name of 1-(2-sulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(2-sulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea (CID 108886280) is 1-(2-sulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(2-sulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(2-sulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccccc1S.
What is the InChIKey of 1-(2-sulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is JRQPZHRFWNPGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2OS/c15-14(16,17)9-4-3-5-10(8-9)18-13(20)19-11-6-1-2-7-12(11)21/h1-8,21H,(H2,18,19,20).
What are the key properties of 1-(2-sulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(2-sulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 312.32 g/mol, XLogP of 4.64, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-sulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 108886280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).