2-methyl-4-[(1-methylpyrazol-3-yl)methylamino]benzenecarbothioamide

C13H16N4S — CID 82873759

IUPAC2-methyl-4-[(1-methylpyrazol-3-yl)methylamino]benzenecarbothioamide
SMILESCc1cc(NCc2ccn(C)n2)ccc1C(N)=S
InChIInChI=1S/C13H16N4S/c1-9-7-10(3-4-12(9)13(14)18)15-8-11-5-6-17(2)16-11/h3-7,15H,8H2,1-2H3,(H2,14,18)
InChIKeyYNQCYMUVQNCAPD-UHFFFAOYSA-N
MW260.37 g/mol
LogP1.97
Rot. Bonds4

About 2-methyl-4-[(1-methylpyrazol-3-yl)methylamino]benzenecarbothioamide

2-methyl-4-[(1-methylpyrazol-3-yl)methylamino]benzenecarbothioamide (PubChem CID 82873759) has the molecular formula C13H16N4S and a molecular weight of 260.37 g/mol. Its IUPAC name is 2-methyl-4-[(1-methylpyrazol-3-yl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-methyl-4-[(1-methylpyrazol-3-yl)methylamino]benzenecarbothioamide
PubChem CID82873759
Molecular FormulaC13H16N4S
Molecular Weight260.37 g/mol
Exact Mass260.11
IUPAC Name2-methyl-4-[(1-methylpyrazol-3-yl)methylamino]benzenecarbothioamide
SMILESCc1cc(NCc2ccn(C)n2)ccc1C(N)=S
InChIInChI=1S/C13H16N4S/c1-9-7-10(3-4-12(9)13(14)18)15-8-11-5-6-17(2)16-11/h3-7,15H,8H2,1-2H3,(H2,14,18)
InChIKeyYNQCYMUVQNCAPD-UHFFFAOYSA-N
XLogP1.97
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 51.97
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-methyl-4-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
CID 81276833
2-methyl-4-(1,2-oxazol-3-ylmethylamino)benzenecarbothioamide
CID 81277775
4-bromo-3,5-dimethyl-N-[(1-methylpyrazol-3-yl)methyl]aniline
CID 103579685
4,6-dimethyl-2-[(1-methylpyrazol-3-yl)methylamino]pyridine-3-carbothioamide
CID 82873632
2-bromo-3-fluoro-4-[(1-methylpyrazol-3-yl)methylamino]benzenecarbothioamide
CID 107535324
3-N,3-N,4-trimethyl-1-N-[(1-methylpyrazol-3-yl)methyl]benzene-1,3-diamine
CID 82865842
methyl 2-amino-3-methyl-5-[(1-methylpyrazol-3-yl)methylamino]benzoate
CID 82882452
4-N-[(1-methylpyrazol-3-yl)methyl]benzene-1,4-diamine
CID 82882084
3-[(1-methylpyrazol-3-yl)methylamino]pyrazine-2-carbothioamide
CID 82874016
2-methyl-4-(2,2,2-trifluoroethylamino)benzenecarbothioamide
CID 81278451
2-methyl-4-(methylamino)benzenecarbothioamide
CID 81279250

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(1-methylpyrazol-3-yl)methylamino]benzenecarbothioamide?
The IUPAC name of 2-methyl-4-[(1-methylpyrazol-3-yl)methylamino]benzenecarbothioamide (CID 82873759) is 2-methyl-4-[(1-methylpyrazol-3-yl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 2-methyl-4-[(1-methylpyrazol-3-yl)methylamino]benzenecarbothioamide?
The canonical SMILES for 2-methyl-4-[(1-methylpyrazol-3-yl)methylamino]benzenecarbothioamide is Cc1cc(NCc2ccn(C)n2)ccc1C(N)=S.
What is the InChIKey of 2-methyl-4-[(1-methylpyrazol-3-yl)methylamino]benzenecarbothioamide?
The InChIKey is YNQCYMUVQNCAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S/c1-9-7-10(3-4-12(9)13(14)18)15-8-11-5-6-17(2)16-11/h3-7,15H,8H2,1-2H3,(H2,14,18).
What are the key properties of 2-methyl-4-[(1-methylpyrazol-3-yl)methylamino]benzenecarbothioamide?
2-methyl-4-[(1-methylpyrazol-3-yl)methylamino]benzenecarbothioamide has a molecular weight of 260.37 g/mol, XLogP of 1.97, 4 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-3-yl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 82873759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).