5-(3,4-dichloroanilino)-1,3-dimethylpyrazole-4-carbothioamide

C12H12Cl2N4S — CID 63756673

IUPAC5-(3,4-dichloroanilino)-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(Nc2ccc(Cl)c(Cl)c2)c1C(N)=S
InChIInChI=1S/C12H12Cl2N4S/c1-6-10(11(15)19)12(18(2)17-6)16-7-3-4-8(13)9(14)5-7/h3-5,16H,1-2H3,(H2,15,19)
InChIKeyMVWAHVJGDRIAIO-UHFFFAOYSA-N
MW315.23 g/mol
LogP3.41
Rot. Bonds3

About 5-(3,4-dichloroanilino)-1,3-dimethylpyrazole-4-carbothioamide

5-(3,4-dichloroanilino)-1,3-dimethylpyrazole-4-carbothioamide (PubChem CID 63756673) has the molecular formula C12H12Cl2N4S and a molecular weight of 315.23 g/mol. Its IUPAC name is 5-(3,4-dichloroanilino)-1,3-dimethylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name5-(3,4-dichloroanilino)-1,3-dimethylpyrazole-4-carbothioamide
PubChem CID63756673
Molecular FormulaC12H12Cl2N4S
Molecular Weight315.23 g/mol
Exact Mass314.02
IUPAC Name5-(3,4-dichloroanilino)-1,3-dimethylpyrazole-4-carbothioamide
SMILESCc1nn(C)c(Nc2ccc(Cl)c(Cl)c2)c1C(N)=S
InChIInChI=1S/C12H12Cl2N4S/c1-6-10(11(15)19)12(18(2)17-6)16-7-3-4-8(13)9(14)5-7/h3-5,16H,1-2H3,(H2,15,19)
InChIKeyMVWAHVJGDRIAIO-UHFFFAOYSA-N
XLogP3.41
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichloroanilino)-1,3-dimethylpyrazole-4-carbothioamide?
The IUPAC name of 5-(3,4-dichloroanilino)-1,3-dimethylpyrazole-4-carbothioamide (CID 63756673) is 5-(3,4-dichloroanilino)-1,3-dimethylpyrazole-4-carbothioamide.
What is the SMILES notation for 5-(3,4-dichloroanilino)-1,3-dimethylpyrazole-4-carbothioamide?
The canonical SMILES for 5-(3,4-dichloroanilino)-1,3-dimethylpyrazole-4-carbothioamide is Cc1nn(C)c(Nc2ccc(Cl)c(Cl)c2)c1C(N)=S.
What is the InChIKey of 5-(3,4-dichloroanilino)-1,3-dimethylpyrazole-4-carbothioamide?
The InChIKey is MVWAHVJGDRIAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N4S/c1-6-10(11(15)19)12(18(2)17-6)16-7-3-4-8(13)9(14)5-7/h3-5,16H,1-2H3,(H2,15,19).
What are the key properties of 5-(3,4-dichloroanilino)-1,3-dimethylpyrazole-4-carbothioamide?
5-(3,4-dichloroanilino)-1,3-dimethylpyrazole-4-carbothioamide has a molecular weight of 315.23 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichloroanilino)-1,3-dimethylpyrazole-4-carbothioamide is sourced from PubChem (CID 63756673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).