1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea

C18H18F3N3OS — CID 135144041

IUPAC1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(SN2CCCC2)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H18F3N3OS/c19-18(20,21)13-4-3-5-15(12-13)23-17(25)22-14-6-8-16(9-7-14)26-24-10-1-2-11-24/h3-9,12H,1-2,10-11H2,(H2,22,23,25)
InChIKeyQGBDAWVOPMQGJY-UHFFFAOYSA-N
MW381.42 g/mol
LogP5.45
Rot. Bonds4

About 1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea

1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 135144041) has the molecular formula C18H18F3N3OS and a molecular weight of 381.42 g/mol. Its IUPAC name is 1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID135144041
Molecular FormulaC18H18F3N3OS
Molecular Weight381.42 g/mol
Exact Mass381.11
IUPAC Name1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(SN2CCCC2)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H18F3N3OS/c19-18(20,21)13-4-3-5-15(12-13)23-17(25)22-14-6-8-16(9-7-14)26-24-10-1-2-11-24/h3-9,12H,1-2,10-11H2,(H2,22,23,25)
InChIKeyQGBDAWVOPMQGJY-UHFFFAOYSA-N
XLogP5.45
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.42
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methylmorpholine;1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 142378951
2-[4-(phenylcarbamoylamino)phenyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 19712457
1-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 1065396
1-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 1065174
1-[4-(1-morpholin-4-ylethenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 158434163
1-(2-methylidene-1,3-dihydrobenzimidazol-5-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 165053769
1-[4-(4-methylpiperidin-1-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108992236
2-[4-(phenylcarbamoylamino)phenyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 19712375
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
(2S)-1-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 166725245
N-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 130471222
1-(4-benzoylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 134095686

Frequently Asked Questions

What is the IUPAC name of 1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea (CID 135144041) is 1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(SN2CCCC2)cc1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is QGBDAWVOPMQGJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3OS/c19-18(20,21)13-4-3-5-15(12-13)23-17(25)22-14-6-8-16(9-7-14)26-24-10-1-2-11-24/h3-9,12H,1-2,10-11H2,(H2,22,23,25).
What are the key properties of 1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea?
1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 381.42 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyrrolidin-1-ylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 135144041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).