4-[1,2,4-benzotriazin-3-yl(methyl)amino]benzenecarbothioamide

C15H13N5S — CID 103203923

IUPAC4-[1,2,4-benzotriazin-3-yl(methyl)amino]benzenecarbothioamide
SMILESCN(c1ccc(C(N)=S)cc1)c1nnc2ccccc2n1
InChIInChI=1S/C15H13N5S/c1-20(11-8-6-10(7-9-11)14(16)21)15-17-12-4-2-3-5-13(12)18-19-15/h2-9H,1H3,(H2,16,21)
InChIKeyFBGJPYOHUVQLON-UHFFFAOYSA-N
MW295.37 g/mol
LogP2.43
Rot. Bonds3

About 4-[1,2,4-benzotriazin-3-yl(methyl)amino]benzenecarbothioamide

4-[1,2,4-benzotriazin-3-yl(methyl)amino]benzenecarbothioamide (PubChem CID 103203923) has the molecular formula C15H13N5S and a molecular weight of 295.37 g/mol. Its IUPAC name is 4-[1,2,4-benzotriazin-3-yl(methyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name4-[1,2,4-benzotriazin-3-yl(methyl)amino]benzenecarbothioamide
PubChem CID103203923
Molecular FormulaC15H13N5S
Molecular Weight295.37 g/mol
Exact Mass295.09
IUPAC Name4-[1,2,4-benzotriazin-3-yl(methyl)amino]benzenecarbothioamide
SMILESCN(c1ccc(C(N)=S)cc1)c1nnc2ccccc2n1
InChIInChI=1S/C15H13N5S/c1-20(11-8-6-10(7-9-11)14(16)21)15-17-12-4-2-3-5-13(12)18-19-15/h2-9H,1H3,(H2,16,21)
InChIKeyFBGJPYOHUVQLON-UHFFFAOYSA-N
XLogP2.43
TPSA67.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-quinolin-3-yloxybenzenecarbothioamide
CID 107387175
N-(5-chloropentyl)-N-methyl-1,2,4-benzotriazin-3-amine
CID 107205351
methyl 6-(4-carbamothioyl-N-methylanilino)pyrazine-2-carboxylate
CID 66455881
4-[(5-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide
CID 62971088
4-[benzylsulfonyl(methyl)amino]benzenecarbothioamide
CID 62971224
4-[(5-chloro-3-fluoro-2-pyridinyl)-methylamino]benzenecarbothioamide
CID 79727409
3-[1,2,4-benzotriazin-3-yl(2-methylpropyl)amino]propanethioamide
CID 103203922
4-[methyl(2-phenoxyethyl)amino]benzenecarbothioamide
CID 62969319
4-[methyl(pyridin-4-ylmethyl)amino]benzenecarbothioamide
CID 43564551
4-[methyl(2-phenylethyl)amino]benzenecarbothioamide
CID 62971229
methyl N-(4-carbamothioylphenyl)-N-methylcarbamate
CID 62971383
4-[(2-methoxyphenyl)methyl-methylamino]benzenecarbothioamide
CID 61418085

Frequently Asked Questions

What is the IUPAC name of 4-[1,2,4-benzotriazin-3-yl(methyl)amino]benzenecarbothioamide?
The IUPAC name of 4-[1,2,4-benzotriazin-3-yl(methyl)amino]benzenecarbothioamide (CID 103203923) is 4-[1,2,4-benzotriazin-3-yl(methyl)amino]benzenecarbothioamide.
What is the SMILES notation for 4-[1,2,4-benzotriazin-3-yl(methyl)amino]benzenecarbothioamide?
The canonical SMILES for 4-[1,2,4-benzotriazin-3-yl(methyl)amino]benzenecarbothioamide is CN(c1ccc(C(N)=S)cc1)c1nnc2ccccc2n1.
What is the InChIKey of 4-[1,2,4-benzotriazin-3-yl(methyl)amino]benzenecarbothioamide?
The InChIKey is FBGJPYOHUVQLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5S/c1-20(11-8-6-10(7-9-11)14(16)21)15-17-12-4-2-3-5-13(12)18-19-15/h2-9H,1H3,(H2,16,21).
What are the key properties of 4-[1,2,4-benzotriazin-3-yl(methyl)amino]benzenecarbothioamide?
4-[1,2,4-benzotriazin-3-yl(methyl)amino]benzenecarbothioamide has a molecular weight of 295.37 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,2,4-benzotriazin-3-yl(methyl)amino]benzenecarbothioamide is sourced from PubChem (CID 103203923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).