3-(2-chloro-4,5-dimethylphenyl)-1,4-dimethylpyrazole-5-carbothioamide

C14H16ClN3S — CID 20718511

IUPAC3-(2-chloro-4,5-dimethylphenyl)-1,4-dimethylpyrazole-5-carbothioamide
SMILESCc1cc(Cl)c(-c2nn(C)c(C(N)=S)c2C)cc1C
InChIInChI=1S/C14H16ClN3S/c1-7-5-10(11(15)6-8(7)2)12-9(3)13(14(16)19)18(4)17-12/h5-6H,1-4H3,(H2,16,19)
InChIKeyPXWUVDUAKKTMPI-UHFFFAOYSA-N
MW293.82 g/mol
LogP3.30
Rot. Bonds2

About 3-(2-chloro-4,5-dimethylphenyl)-1,4-dimethylpyrazole-5-carbothioamide

3-(2-chloro-4,5-dimethylphenyl)-1,4-dimethylpyrazole-5-carbothioamide (PubChem CID 20718511) has the molecular formula C14H16ClN3S and a molecular weight of 293.82 g/mol. Its IUPAC name is 3-(2-chloro-4,5-dimethylphenyl)-1,4-dimethylpyrazole-5-carbothioamide.

Molecular Properties

Compound Name3-(2-chloro-4,5-dimethylphenyl)-1,4-dimethylpyrazole-5-carbothioamide
PubChem CID20718511
Molecular FormulaC14H16ClN3S
Molecular Weight293.82 g/mol
Exact Mass293.08
IUPAC Name3-(2-chloro-4,5-dimethylphenyl)-1,4-dimethylpyrazole-5-carbothioamide
SMILESCc1cc(Cl)c(-c2nn(C)c(C(N)=S)c2C)cc1C
InChIInChI=1S/C14H16ClN3S/c1-7-5-10(11(15)6-8(7)2)12-9(3)13(14(16)19)18(4)17-12/h5-6H,1-4H3,(H2,16,19)
InChIKeyPXWUVDUAKKTMPI-UHFFFAOYSA-N
XLogP3.30
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.82
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-chloro-4,5-dimethylphenyl)-1,4-dimethylpyrazole-5-carbothioamide 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

3-(2,4-dichlorophenyl)-1,4-dimethylpyrazole-5-carbothioamide
CID 86198516
3-(2-chloro-4,5-dimethylphenyl)-1,4-dimethyl-5-methylsulfonylpyrazole
CID 54072209
4-ethyl-3-(2-fluoro-4,5-dimethylphenyl)-1-methylpyrazole-5-carbothioamide
CID 20718506
3-(2,5-dichlorophenyl)-1,4-dimethylpyrazol-5-amine
CID 43158813
5-bromo-3-methyltriazole-4-carbothioamide
CID 130586367
4-bromo-1-methyl-3-(2,4,5-trimethylphenyl)pyrazole-5-carboxylic acid
CID 116858427
5-(4-chloro-2,6-dimethylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 63757074
ethyl 3-(4-chlorophenyl)-1,4-dimethylpyrazole-5-carboxylate
CID 69282792
5-(4-chloro-3,5-dimethylphenoxy)-1,3-dimethylpyrazole-4-carbothioamide
CID 63752296
3-(3,4-dimethylphenyl)-1-methylpyrazole-4-carbothioamide
CID 39096372
3-(2,4-dichloro-5-hydroxyphenyl)-1,6-dimethylpyridazin-4-one
CID 167678767
5-(3,4-dichloroanilino)-1,3-dimethylpyrazole-4-carbothioamide
CID 63756673

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4,5-dimethylphenyl)-1,4-dimethylpyrazole-5-carbothioamide?
The IUPAC name of 3-(2-chloro-4,5-dimethylphenyl)-1,4-dimethylpyrazole-5-carbothioamide (CID 20718511) is 3-(2-chloro-4,5-dimethylphenyl)-1,4-dimethylpyrazole-5-carbothioamide.
What is the SMILES notation for 3-(2-chloro-4,5-dimethylphenyl)-1,4-dimethylpyrazole-5-carbothioamide?
The canonical SMILES for 3-(2-chloro-4,5-dimethylphenyl)-1,4-dimethylpyrazole-5-carbothioamide is Cc1cc(Cl)c(-c2nn(C)c(C(N)=S)c2C)cc1C.
What is the InChIKey of 3-(2-chloro-4,5-dimethylphenyl)-1,4-dimethylpyrazole-5-carbothioamide?
The InChIKey is PXWUVDUAKKTMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3S/c1-7-5-10(11(15)6-8(7)2)12-9(3)13(14(16)19)18(4)17-12/h5-6H,1-4H3,(H2,16,19).
What are the key properties of 3-(2-chloro-4,5-dimethylphenyl)-1,4-dimethylpyrazole-5-carbothioamide?
3-(2-chloro-4,5-dimethylphenyl)-1,4-dimethylpyrazole-5-carbothioamide has a molecular weight of 293.82 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4,5-dimethylphenyl)-1,4-dimethylpyrazole-5-carbothioamide is sourced from PubChem (CID 20718511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).