[5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]thiourea

C12H12Cl2N4S2 — CID 22073371

IUPAC[5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]thiourea
SMILESCc1nn(C)c(Sc2ccc(Cl)cc2Cl)c1NC(N)=S
InChIInChI=1S/C12H12Cl2N4S2/c1-6-10(16-12(15)19)11(18(2)17-6)20-9-4-3-7(13)5-8(9)14/h3-5H,1-2H3,(H3,15,16,19)
InChIKeyUUIMTHAOWCLFHI-UHFFFAOYSA-N
MW347.30 g/mol
LogP3.84
Rot. Bonds3

About [5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]thiourea

[5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]thiourea (PubChem CID 22073371) has the molecular formula C12H12Cl2N4S2 and a molecular weight of 347.30 g/mol. Its IUPAC name is [5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]thiourea.

Molecular Properties

Compound Name[5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]thiourea
PubChem CID22073371
Molecular FormulaC12H12Cl2N4S2
Molecular Weight347.30 g/mol
Exact Mass345.99
IUPAC Name[5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]thiourea
SMILESCc1nn(C)c(Sc2ccc(Cl)cc2Cl)c1NC(N)=S
InChIInChI=1S/C12H12Cl2N4S2/c1-6-10(16-12(15)19)11(18(2)17-6)20-9-4-3-7(13)5-8(9)14/h3-5H,1-2H3,(H3,15,16,19)
InChIKeyUUIMTHAOWCLFHI-UHFFFAOYSA-N
XLogP3.84
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]thiourea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]thiourea?
The IUPAC name of [5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]thiourea (CID 22073371) is [5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]thiourea.
What is the SMILES notation for [5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]thiourea?
The canonical SMILES for [5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]thiourea is Cc1nn(C)c(Sc2ccc(Cl)cc2Cl)c1NC(N)=S.
What is the InChIKey of [5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]thiourea?
The InChIKey is UUIMTHAOWCLFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N4S2/c1-6-10(16-12(15)19)11(18(2)17-6)20-9-4-3-7(13)5-8(9)14/h3-5H,1-2H3,(H3,15,16,19).
What are the key properties of [5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]thiourea?
[5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]thiourea has a molecular weight of 347.30 g/mol, XLogP of 3.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]thiourea is sourced from PubChem (CID 22073371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).