2-methyl-4-[(1-methylpyrazol-4-yl)amino]benzenecarbothioamide

C12H14N4S — CID 81276848

IUPAC2-methyl-4-[(1-methylpyrazol-4-yl)amino]benzenecarbothioamide
SMILESCc1cc(Nc2cnn(C)c2)ccc1C(N)=S
InChIInChI=1S/C12H14N4S/c1-8-5-9(3-4-11(8)12(13)17)15-10-6-14-16(2)7-10/h3-7,15H,1-2H3,(H2,13,17)
InChIKeyAJUIZCWQOKJLRT-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.11
Rot. Bonds3

About 2-methyl-4-[(1-methylpyrazol-4-yl)amino]benzenecarbothioamide

2-methyl-4-[(1-methylpyrazol-4-yl)amino]benzenecarbothioamide (PubChem CID 81276848) has the molecular formula C12H14N4S and a molecular weight of 246.34 g/mol. Its IUPAC name is 2-methyl-4-[(1-methylpyrazol-4-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-4-[(1-methylpyrazol-4-yl)amino]benzenecarbothioamide
PubChem CID81276848
Molecular FormulaC12H14N4S
Molecular Weight246.34 g/mol
Exact Mass246.09
IUPAC Name2-methyl-4-[(1-methylpyrazol-4-yl)amino]benzenecarbothioamide
SMILESCc1cc(Nc2cnn(C)c2)ccc1C(N)=S
InChIInChI=1S/C12H14N4S/c1-8-5-9(3-4-11(8)12(13)17)15-10-6-14-16(2)7-10/h3-7,15H,1-2H3,(H2,13,17)
InChIKeyAJUIZCWQOKJLRT-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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Related Compounds

2-methyl-4-[(1-methylpyrazol-4-yl)methylamino]benzenecarbothioamide
CID 81276358
2-amino-5-[(1-methylpyrazol-4-yl)amino]benzamide
CID 61305903
4-(1,3-benzodioxol-5-ylamino)-2-methylbenzenecarbothioamide
CID 81278869
4-[(5-fluoro-3-pyridinyl)amino]-2-methylbenzenecarbothioamide
CID 114254846
4-(4-carbamothioyl-3-methylanilino)benzamide
CID 81279521
2-methyl-4-(3-methylanilino)benzenecarbothioamide
CID 81279626
2-methyl-4-[[6-(trifluoromethyl)-3-pyridinyl]amino]benzenecarbothioamide
CID 82795390
2-methyl-4-(methylamino)benzenecarbothioamide
CID 81279250
1-methyl-N-(3-methyl-4-nitrophenyl)pyrazol-4-amine
CID 43543829
2-(4-carbamoyl-3-methylanilino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288415
4-hydroxy-2-[(1-methylpyrazol-4-yl)amino]benzamide
CID 164587081
2-methyl-4-(methylamino)-N-(1-methylpyrazol-4-yl)benzamide
CID 113400170

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(1-methylpyrazol-4-yl)amino]benzenecarbothioamide?
The IUPAC name of 2-methyl-4-[(1-methylpyrazol-4-yl)amino]benzenecarbothioamide (CID 81276848) is 2-methyl-4-[(1-methylpyrazol-4-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 2-methyl-4-[(1-methylpyrazol-4-yl)amino]benzenecarbothioamide?
The canonical SMILES for 2-methyl-4-[(1-methylpyrazol-4-yl)amino]benzenecarbothioamide is Cc1cc(Nc2cnn(C)c2)ccc1C(N)=S.
What is the InChIKey of 2-methyl-4-[(1-methylpyrazol-4-yl)amino]benzenecarbothioamide?
The InChIKey is AJUIZCWQOKJLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4S/c1-8-5-9(3-4-11(8)12(13)17)15-10-6-14-16(2)7-10/h3-7,15H,1-2H3,(H2,13,17).
What are the key properties of 2-methyl-4-[(1-methylpyrazol-4-yl)amino]benzenecarbothioamide?
2-methyl-4-[(1-methylpyrazol-4-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 2-methyl-4-[(1-methylpyrazol-4-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 81276848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).