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

C12H13BrN4S — CID 107277676

IUPAC2-bromo-4-[(1-methylpyrazol-4-yl)methylamino]benzenecarbothioamide
SMILESCn1cc(CNc2ccc(C(N)=S)c(Br)c2)cn1
InChIInChI=1S/C12H13BrN4S/c1-17-7-8(6-16-17)5-15-9-2-3-10(12(14)18)11(13)4-9/h2-4,6-7,15H,5H2,1H3,(H2,14,18)
InChIKeyQWNHVAPHPJOIKK-UHFFFAOYSA-N
MW325.24 g/mol
LogP2.43
Rot. Bonds4

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

2-bromo-4-[(1-methylpyrazol-4-yl)methylamino]benzenecarbothioamide (PubChem CID 107277676) has the molecular formula C12H13BrN4S and a molecular weight of 325.24 g/mol. Its IUPAC name is 2-bromo-4-[(1-methylpyrazol-4-yl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-[(1-methylpyrazol-4-yl)methylamino]benzenecarbothioamide
PubChem CID107277676
Molecular FormulaC12H13BrN4S
Molecular Weight325.24 g/mol
Exact Mass324.00
IUPAC Name2-bromo-4-[(1-methylpyrazol-4-yl)methylamino]benzenecarbothioamide
SMILESCn1cc(CNc2ccc(C(N)=S)c(Br)c2)cn1
InChIInChI=1S/C12H13BrN4S/c1-17-7-8(6-16-17)5-15-9-2-3-10(12(14)18)11(13)4-9/h2-4,6-7,15H,5H2,1H3,(H2,14,18)
InChIKeyQWNHVAPHPJOIKK-UHFFFAOYSA-N
XLogP2.43
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.24
LogP ≤ 52.43
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-bromo-4-[(1,3-dimethylpyrazol-4-yl)methylamino]benzenecarbothioamide
CID 107278051
2-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzenecarbothioamide
CID 107277802
2-bromo-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzenecarbothioamide
CID 107277474
1-[2-amino-4-[(1-methylpyrazol-4-yl)methylamino]phenyl]ethanone
CID 104528491
2-bromo-4-[(5-methylpyrazin-2-yl)methylamino]benzenecarbothioamide
CID 107277746
2-chloro-N-methyl-5-[(1-methylpyrazol-4-yl)methylamino]benzamide
CID 54865176
2-hydroxy-5-[(1-methylpyrazol-4-yl)methylamino]benzoic acid
CID 19624669
2-bromo-4-fluoro-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 47364485
4-N-[(1-methylpyrazol-4-yl)methyl]-2-propan-2-yloxybenzene-1,4-diamine
CID 83002942
3-bromo-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
CID 103688607
6-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyridin-3-amine
CID 75355989

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(1-methylpyrazol-4-yl)methylamino]benzenecarbothioamide?
The IUPAC name of 2-bromo-4-[(1-methylpyrazol-4-yl)methylamino]benzenecarbothioamide (CID 107277676) is 2-bromo-4-[(1-methylpyrazol-4-yl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-[(1-methylpyrazol-4-yl)methylamino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-[(1-methylpyrazol-4-yl)methylamino]benzenecarbothioamide is Cn1cc(CNc2ccc(C(N)=S)c(Br)c2)cn1.
What is the InChIKey of 2-bromo-4-[(1-methylpyrazol-4-yl)methylamino]benzenecarbothioamide?
The InChIKey is QWNHVAPHPJOIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4S/c1-17-7-8(6-16-17)5-15-9-2-3-10(12(14)18)11(13)4-9/h2-4,6-7,15H,5H2,1H3,(H2,14,18).
What are the key properties of 2-bromo-4-[(1-methylpyrazol-4-yl)methylamino]benzenecarbothioamide?
2-bromo-4-[(1-methylpyrazol-4-yl)methylamino]benzenecarbothioamide has a molecular weight of 325.24 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(1-methylpyrazol-4-yl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 107277676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).