4-methyl-2-[(5-methylpyrazin-2-yl)methylamino]benzenecarbothioamide

C14H16N4S — CID 62846688

IUPAC4-methyl-2-[(5-methylpyrazin-2-yl)methylamino]benzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(NCc2cnc(C)cn2)c1
InChIInChI=1S/C14H16N4S/c1-9-3-4-12(14(15)19)13(5-9)18-8-11-7-16-10(2)6-17-11/h3-7,18H,8H2,1-2H3,(H2,15,19)
InChIKeyVJZJZRYAEOKIJW-UHFFFAOYSA-N
MW272.38 g/mol
LogP2.34
Rot. Bonds4

About 4-methyl-2-[(5-methylpyrazin-2-yl)methylamino]benzenecarbothioamide

4-methyl-2-[(5-methylpyrazin-2-yl)methylamino]benzenecarbothioamide (PubChem CID 62846688) has the molecular formula C14H16N4S and a molecular weight of 272.38 g/mol. Its IUPAC name is 4-methyl-2-[(5-methylpyrazin-2-yl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name4-methyl-2-[(5-methylpyrazin-2-yl)methylamino]benzenecarbothioamide
PubChem CID62846688
Molecular FormulaC14H16N4S
Molecular Weight272.38 g/mol
Exact Mass272.11
IUPAC Name4-methyl-2-[(5-methylpyrazin-2-yl)methylamino]benzenecarbothioamide
SMILESCc1ccc(C(N)=S)c(NCc2cnc(C)cn2)c1
InChIInChI=1S/C14H16N4S/c1-9-3-4-12(14(15)19)13(5-9)18-8-11-7-16-10(2)6-17-11/h3-7,18H,8H2,1-2H3,(H2,15,19)
InChIKeyVJZJZRYAEOKIJW-UHFFFAOYSA-N
XLogP2.34
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.34
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

3-[(5-methylpyrazin-2-yl)methylamino]pyridine-4-carbothioamide
CID 113269667
4-methyl-2-[(2-methylpyrimidin-4-yl)methylamino]benzenecarbothioamide
CID 62302615
4-methyl-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzenecarbothioamide
CID 62301940
2-bromo-4-[(5-methylpyrazin-2-yl)methylamino]benzenecarbothioamide
CID 107277746
4-methyl-2-(methylamino)benzenecarbothioamide
CID 62309052
4-bromo-2-[(5-methylpyrazin-2-yl)methylamino]benzoic acid
CID 114907355
4-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-nitroaniline
CID 62845590
5-methyl-2-[(6-methyl-2-pyridinyl)methylamino]benzenecarbothioamide
CID 107928888
4-bromo-1-N-[(5-methylpyrazin-2-yl)methyl]benzene-1,2-diamine
CID 62845892
4-methyl-2-[2-(1-methylimidazol-2-yl)ethylamino]benzenecarbothioamide
CID 62301267
2-(2-cyclopentyloxyethylamino)-4-methylbenzenecarbothioamide
CID 55260122
4-methyl-2-[2-(3-methylphenyl)ethylamino]benzenecarbothioamide
CID 62314848

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(5-methylpyrazin-2-yl)methylamino]benzenecarbothioamide?
The IUPAC name of 4-methyl-2-[(5-methylpyrazin-2-yl)methylamino]benzenecarbothioamide (CID 62846688) is 4-methyl-2-[(5-methylpyrazin-2-yl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 4-methyl-2-[(5-methylpyrazin-2-yl)methylamino]benzenecarbothioamide?
The canonical SMILES for 4-methyl-2-[(5-methylpyrazin-2-yl)methylamino]benzenecarbothioamide is Cc1ccc(C(N)=S)c(NCc2cnc(C)cn2)c1.
What is the InChIKey of 4-methyl-2-[(5-methylpyrazin-2-yl)methylamino]benzenecarbothioamide?
The InChIKey is VJZJZRYAEOKIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4S/c1-9-3-4-12(14(15)19)13(5-9)18-8-11-7-16-10(2)6-17-11/h3-7,18H,8H2,1-2H3,(H2,15,19).
What are the key properties of 4-methyl-2-[(5-methylpyrazin-2-yl)methylamino]benzenecarbothioamide?
4-methyl-2-[(5-methylpyrazin-2-yl)methylamino]benzenecarbothioamide has a molecular weight of 272.38 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(5-methylpyrazin-2-yl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 62846688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).