4-methyl-2-[(2-methylpyrazol-3-yl)amino]benzenecarbothioamide

C12H14N4S — CID 62301430

IUPAC4-methyl-2-[(2-methylpyrazol-3-yl)amino]benzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(Nc2ccnn2C)c1
InChIInChI=1S/C12H14N4S/c1-8-3-4-9(12(13)17)10(7-8)15-11-5-6-14-16(11)2/h3-7,15H,1-2H3,(H2,13,17)
InChIKeyDXLOEVWGWIYPCI-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.11
Rot. Bonds3

About 4-methyl-2-[(2-methylpyrazol-3-yl)amino]benzenecarbothioamide

4-methyl-2-[(2-methylpyrazol-3-yl)amino]benzenecarbothioamide (PubChem CID 62301430) has the molecular formula C12H14N4S and a molecular weight of 246.34 g/mol. Its IUPAC name is 4-methyl-2-[(2-methylpyrazol-3-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name4-methyl-2-[(2-methylpyrazol-3-yl)amino]benzenecarbothioamide
PubChem CID62301430
Molecular FormulaC12H14N4S
Molecular Weight246.34 g/mol
Exact Mass246.09
IUPAC Name4-methyl-2-[(2-methylpyrazol-3-yl)amino]benzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(Nc2ccnn2C)c1
InChIInChI=1S/C12H14N4S/c1-8-3-4-9(12(13)17)10(7-8)15-11-5-6-14-16(11)2/h3-7,15H,1-2H3,(H2,13,17)
InChIKeyDXLOEVWGWIYPCI-UHFFFAOYSA-N
XLogP2.11
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.11
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 4-methyl-2-[(2-methylpyrazol-3-yl)amino]benzenecarbothioamide?
The IUPAC name of 4-methyl-2-[(2-methylpyrazol-3-yl)amino]benzenecarbothioamide (CID 62301430) is 4-methyl-2-[(2-methylpyrazol-3-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 4-methyl-2-[(2-methylpyrazol-3-yl)amino]benzenecarbothioamide?
The canonical SMILES for 4-methyl-2-[(2-methylpyrazol-3-yl)amino]benzenecarbothioamide is Cc1ccc(C(N)=S)c(Nc2ccnn2C)c1.
What is the InChIKey of 4-methyl-2-[(2-methylpyrazol-3-yl)amino]benzenecarbothioamide?
The InChIKey is DXLOEVWGWIYPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4S/c1-8-3-4-9(12(13)17)10(7-8)15-11-5-6-14-16(11)2/h3-7,15H,1-2H3,(H2,13,17).
What are the key properties of 4-methyl-2-[(2-methylpyrazol-3-yl)amino]benzenecarbothioamide?
4-methyl-2-[(2-methylpyrazol-3-yl)amino]benzenecarbothioamide has a molecular weight of 246.34 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2-methylpyrazol-3-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 62301430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).