1-(3,5-difluorophenyl)-3-(3-methylsulfanylphenyl)thiourea

C14H12F2N2S2 — CID 53488867

IUPAC1-(3,5-difluorophenyl)-3-(3-methylsulfanylphenyl)thiourea
SMILESCSc1cccc(NC(=S)Nc2cc(F)cc(F)c2)c1
InChIInChI=1S/C14H12F2N2S2/c1-20-13-4-2-3-11(8-13)17-14(19)18-12-6-9(15)5-10(16)7-12/h2-8H,1H3,(H2,17,18,19)
InChIKeyYISLZGQPZGWVGV-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.50
Rot. Bonds3

About 1-(3,5-difluorophenyl)-3-(3-methylsulfanylphenyl)thiourea

1-(3,5-difluorophenyl)-3-(3-methylsulfanylphenyl)thiourea (PubChem CID 53488867) has the molecular formula C14H12F2N2S2 and a molecular weight of 310.39 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-3-(3-methylsulfanylphenyl)thiourea.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-3-(3-methylsulfanylphenyl)thiourea
PubChem CID53488867
Molecular FormulaC14H12F2N2S2
Molecular Weight310.39 g/mol
Exact Mass310.04
IUPAC Name1-(3,5-difluorophenyl)-3-(3-methylsulfanylphenyl)thiourea
SMILESCSc1cccc(NC(=S)Nc2cc(F)cc(F)c2)c1
InChIInChI=1S/C14H12F2N2S2/c1-20-13-4-2-3-11(8-13)17-14(19)18-12-6-9(15)5-10(16)7-12/h2-8H,1H3,(H2,17,18,19)
InChIKeyYISLZGQPZGWVGV-UHFFFAOYSA-N
XLogP4.50
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3,5-difluorophenyl)-3-(3-methylsulfanylphenyl)thiourea 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

1-(4-fluoro-3-methylphenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53488597
1-(3,4-dichlorophenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 2439903
1-(3-acetylphenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53489029
1-(3-fluoro-2-methylphenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53364887
1-[4-(dimethylamino)phenyl]-3-(3-methylsulfanylphenyl)thiourea
CID 53489024
dimethyl 5-[(3-methylsulfanylphenyl)carbamothioylamino]benzene-1,3-dicarboxylate
CID 53489039
1-(4-bromo-2-fluorophenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53489060
1-cyclopentyl-3-(3-methylsulfanylphenyl)thiourea
CID 116507255
1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53489076
1-(4-fluorophenyl)-3-[3-[(4-fluorophenyl)carbamothioylamino]phenyl]thiourea
CID 3450278
(3-methylsulfanylphenyl)carbamothioic S-acid
CID 154169667
5-fluoro-3-N-(3-methylsulfanylphenyl)benzene-1,3-diamine
CID 60874791

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-3-(3-methylsulfanylphenyl)thiourea?
The IUPAC name of 1-(3,5-difluorophenyl)-3-(3-methylsulfanylphenyl)thiourea (CID 53488867) is 1-(3,5-difluorophenyl)-3-(3-methylsulfanylphenyl)thiourea.
What is the SMILES notation for 1-(3,5-difluorophenyl)-3-(3-methylsulfanylphenyl)thiourea?
The canonical SMILES for 1-(3,5-difluorophenyl)-3-(3-methylsulfanylphenyl)thiourea is CSc1cccc(NC(=S)Nc2cc(F)cc(F)c2)c1.
What is the InChIKey of 1-(3,5-difluorophenyl)-3-(3-methylsulfanylphenyl)thiourea?
The InChIKey is YISLZGQPZGWVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2S2/c1-20-13-4-2-3-11(8-13)17-14(19)18-12-6-9(15)5-10(16)7-12/h2-8H,1H3,(H2,17,18,19).
What are the key properties of 1-(3,5-difluorophenyl)-3-(3-methylsulfanylphenyl)thiourea?
1-(3,5-difluorophenyl)-3-(3-methylsulfanylphenyl)thiourea has a molecular weight of 310.39 g/mol, XLogP of 4.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-3-(3-methylsulfanylphenyl)thiourea is sourced from PubChem (CID 53488867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).