2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide

C24H22F3N3OS2 — CID 19316540

IUPAC2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide
SMILESCc1ccc(NC(=S)Nc2cccc(SC(C)C(=O)Nc3ccccc3C(F)(F)F)c2)cc1
InChIInChI=1S/C24H22F3N3OS2/c1-15-10-12-17(13-11-15)28-23(32)29-18-6-5-7-19(14-18)33-16(2)22(31)30-21-9-4-3-8-20(21)24(25,26)27/h3-14,16H,1-2H3,(H,30,31)(H2,28,29,32)
InChIKeyOHERAJLQCUXRRX-UHFFFAOYSA-N
MW489.59 g/mol
LogP6.94
Rot. Bonds6

About 2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide

2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide (PubChem CID 19316540) has the molecular formula C24H22F3N3OS2 and a molecular weight of 489.59 g/mol. Its IUPAC name is 2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide
PubChem CID19316540
Molecular FormulaC24H22F3N3OS2
Molecular Weight489.59 g/mol
Exact Mass489.12
IUPAC Name2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide
SMILESCc1ccc(NC(=S)Nc2cccc(SC(C)C(=O)Nc3ccccc3C(F)(F)F)c2)cc1
InChIInChI=1S/C24H22F3N3OS2/c1-15-10-12-17(13-11-15)28-23(32)29-18-6-5-7-19(14-18)33-16(2)22(31)30-21-9-4-3-8-20(21)24(25,26)27/h3-14,16H,1-2H3,(H,30,31)(H2,28,29,32)
InChIKeyOHERAJLQCUXRRX-UHFFFAOYSA-N
XLogP6.94
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.59
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide 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

N-(3-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316564
N-(2,5-dimethylphenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316271
N-(3,4-dimethylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316560
N-(4-bromo-2-fluorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316544
N-(2,4-dichlorophenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316553
N-(3-chloro-4-methylphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316550
N-(2,3-dichlorophenyl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylpropanamide
CID 19316264
N-(4-ethoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316590
2-chloro-5-[2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 19316593
2,3,4,5-tetrachloro-6-[[3-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895831
4-[[3-[1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18896407
N-(4-butoxyphenyl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylpropanamide
CID 19316592

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide (CID 19316540) is 2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide is Cc1ccc(NC(=S)Nc2cccc(SC(C)C(=O)Nc3ccccc3C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide?
The InChIKey is OHERAJLQCUXRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3OS2/c1-15-10-12-17(13-11-15)28-23(32)29-18-6-5-7-19(14-18)33-16(2)22(31)30-21-9-4-3-8-20(21)24(25,26)27/h3-14,16H,1-2H3,(H,30,31)(H2,28,29,32).
What are the key properties of 2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide?
2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide has a molecular weight of 489.59 g/mol, XLogP of 6.94, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanyl-N-[2-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 19316540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).