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

C12H13BrN4S — CID 107277802

IUPAC2-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzenecarbothioamide
SMILESCn1nccc1CNc1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C12H13BrN4S/c1-17-9(4-5-16-17)7-15-8-2-3-10(12(14)18)11(13)6-8/h2-6,15H,7H2,1H3,(H2,14,18)
InChIKeyUPNRAHOTVJEHGL-UHFFFAOYSA-N
MW325.24 g/mol
LogP2.43
Rot. Bonds4

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

2-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzenecarbothioamide (PubChem CID 107277802) has the molecular formula C12H13BrN4S and a molecular weight of 325.24 g/mol. Its IUPAC name is 2-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzenecarbothioamide
PubChem CID107277802
Molecular FormulaC12H13BrN4S
Molecular Weight325.24 g/mol
Exact Mass324.00
IUPAC Name2-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzenecarbothioamide
SMILESCn1nccc1CNc1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C12H13BrN4S/c1-17-9(4-5-16-17)7-15-8-2-3-10(12(14)18)11(13)6-8/h2-6,15H,7H2,1H3,(H2,14,18)
InChIKeyUPNRAHOTVJEHGL-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-bromo-4-[(1-methylpyrazol-4-yl)methylamino]benzenecarbothioamide
CID 107277676
2-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzonitrile
CID 107276357
2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]benzenecarbothioamide
CID 106010373
2-hydroxy-4-[(2-methylpyrazol-3-yl)methylamino]benzoic acid
CID 19624610
3,5-dimethyl-N-[(2-methylpyrazol-3-yl)methyl]aniline
CID 19619241
3,4-dimethoxy-N-[(2-methylpyrazol-3-yl)methyl]aniline
CID 19619255
2-methyl-5-[(2-methylpyrazol-3-yl)methylamino]benzenesulfonamide
CID 43663260
2-bromo-4-[(5-methylpyrazin-2-yl)methylamino]benzenecarbothioamide
CID 107277746
2-bromo-4-(tert-butylamino)benzenecarbothioamide
CID 107277140
2-methoxy-5-[(2-methylpyrazol-3-yl)methylamino]phenol
CID 43743858
N-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43663156
N-[(2-methylpyrazol-3-yl)methyl]pyridin-4-amine
CID 63302069

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzenecarbothioamide?
The IUPAC name of 2-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzenecarbothioamide (CID 107277802) is 2-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzenecarbothioamide is Cn1nccc1CNc1ccc(C(N)=S)c(Br)c1.
What is the InChIKey of 2-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzenecarbothioamide?
The InChIKey is UPNRAHOTVJEHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4S/c1-17-9(4-5-16-17)7-15-8-2-3-10(12(14)18)11(13)6-8/h2-6,15H,7H2,1H3,(H2,14,18).
What are the key properties of 2-bromo-4-[(2-methylpyrazol-3-yl)methylamino]benzenecarbothioamide?
2-bromo-4-[(2-methylpyrazol-3-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-[(2-methylpyrazol-3-yl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 107277802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).