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

C13H13BrN4S — CID 107277746

IUPAC2-bromo-4-[(5-methylpyrazin-2-yl)methylamino]benzenecarbothioamide
SMILESCc1cnc(CNc2ccc(C(N)=S)c(Br)c2)cn1
InChIInChI=1S/C13H13BrN4S/c1-8-5-17-10(6-16-8)7-18-9-2-3-11(13(15)19)12(14)4-9/h2-6,18H,7H2,1H3,(H2,15,19)
InChIKeyBSKWKZLHMSBQTN-UHFFFAOYSA-N
MW337.25 g/mol
LogP2.79
Rot. Bonds4

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

2-bromo-4-[(5-methylpyrazin-2-yl)methylamino]benzenecarbothioamide (PubChem CID 107277746) has the molecular formula C13H13BrN4S and a molecular weight of 337.25 g/mol. Its IUPAC name is 2-bromo-4-[(5-methylpyrazin-2-yl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-4-[(5-methylpyrazin-2-yl)methylamino]benzenecarbothioamide
PubChem CID107277746
Molecular FormulaC13H13BrN4S
Molecular Weight337.25 g/mol
Exact Mass336.00
IUPAC Name2-bromo-4-[(5-methylpyrazin-2-yl)methylamino]benzenecarbothioamide
SMILESCc1cnc(CNc2ccc(C(N)=S)c(Br)c2)cn1
InChIInChI=1S/C13H13BrN4S/c1-8-5-17-10(6-16-8)7-18-9-2-3-11(13(15)19)12(14)4-9/h2-6,18H,7H2,1H3,(H2,15,19)
InChIKeyBSKWKZLHMSBQTN-UHFFFAOYSA-N
XLogP2.79
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.25
LogP ≤ 52.79
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

4-methyl-2-[(5-methylpyrazin-2-yl)methylamino]benzenecarbothioamide
CID 62846688
2-bromo-4-[(1-methylpyrazol-4-yl)methylamino]benzenecarbothioamide
CID 107277676
1-[2-amino-5-[(5-methylpyrazin-2-yl)methylamino]phenyl]ethanone
CID 104612748
3-[(5-methylpyrazin-2-yl)methylamino]pyridine-4-carbothioamide
CID 113269667
2-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]benzoic acid
CID 115485406
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-[(5-ethylthiophen-2-yl)methylamino]benzenecarbothioamide
CID 106010373
2,4-dibromo-N-[(5-methylpyrazin-2-yl)methyl]benzamide
CID 114019978
4-bromo-2-[(5-methylpyrazin-2-yl)methylamino]benzoic acid
CID 114907355
4-[(5-methylpyrazin-2-yl)methylamino]benzenesulfonamide
CID 62846658
2-bromo-4-(tert-butylamino)benzenecarbothioamide
CID 107277140

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(5-methylpyrazin-2-yl)methylamino]benzenecarbothioamide?
The IUPAC name of 2-bromo-4-[(5-methylpyrazin-2-yl)methylamino]benzenecarbothioamide (CID 107277746) is 2-bromo-4-[(5-methylpyrazin-2-yl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 2-bromo-4-[(5-methylpyrazin-2-yl)methylamino]benzenecarbothioamide?
The canonical SMILES for 2-bromo-4-[(5-methylpyrazin-2-yl)methylamino]benzenecarbothioamide is Cc1cnc(CNc2ccc(C(N)=S)c(Br)c2)cn1.
What is the InChIKey of 2-bromo-4-[(5-methylpyrazin-2-yl)methylamino]benzenecarbothioamide?
The InChIKey is BSKWKZLHMSBQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4S/c1-8-5-17-10(6-16-8)7-18-9-2-3-11(13(15)19)12(14)4-9/h2-6,18H,7H2,1H3,(H2,15,19).
What are the key properties of 2-bromo-4-[(5-methylpyrazin-2-yl)methylamino]benzenecarbothioamide?
2-bromo-4-[(5-methylpyrazin-2-yl)methylamino]benzenecarbothioamide has a molecular weight of 337.25 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(5-methylpyrazin-2-yl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 107277746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).