5-bromo-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide

C11H12BrN5S — CID 114891679

IUPAC5-bromo-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
SMILESCn1cnnc1CNc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C11H12BrN5S/c1-17-6-15-16-10(17)5-14-9-3-2-7(12)4-8(9)11(13)18/h2-4,6,14H,5H2,1H3,(H2,13,18)
InChIKeyBTBGDKAEPICKGE-UHFFFAOYSA-N
MW326.22 g/mol
LogP1.82
Rot. Bonds4

About 5-bromo-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide

5-bromo-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide (PubChem CID 114891679) has the molecular formula C11H12BrN5S and a molecular weight of 326.22 g/mol. Its IUPAC name is 5-bromo-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
PubChem CID114891679
Molecular FormulaC11H12BrN5S
Molecular Weight326.22 g/mol
Exact Mass325.00
IUPAC Name5-bromo-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
SMILESCn1cnnc1CNc1ccc(Br)cc1C(N)=S
InChIInChI=1S/C11H12BrN5S/c1-17-6-15-16-10(17)5-14-9-3-2-7(12)4-8(9)11(13)18/h2-4,6,14H,5H2,1H3,(H2,13,18)
InChIKeyBTBGDKAEPICKGE-UHFFFAOYSA-N
XLogP1.82
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
CID 107934886
4-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)aniline
CID 65484192
3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carbothioamide
CID 113269660
3-[(4-methyl-1,2,4-triazol-3-yl)methylamino]pyridazine-4-carbothioamide
CID 80511449
5-bromo-2-(propylamino)benzenecarbothioamide
CID 114891112
2-bromo-5-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 82757287
3,5-difluoro-4-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
CID 81286272
5-bromo-2-[(1-methylpyrrolidin-3-yl)methylamino]benzenecarbothioamide
CID 114891394
3-bromo-5-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 104937867
5-bromo-2-(2-methoxypropylamino)benzenecarbothioamide
CID 102698271
2-methyl-4-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]benzene-1,4-diamine
CID 62118995
5-bromo-2-[(5-chlorothiophen-2-yl)methylamino]benzenecarbothioamide
CID 114891829

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide?
The IUPAC name of 5-bromo-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide (CID 114891679) is 5-bromo-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide is Cn1cnnc1CNc1ccc(Br)cc1C(N)=S.
What is the InChIKey of 5-bromo-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide?
The InChIKey is BTBGDKAEPICKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN5S/c1-17-6-15-16-10(17)5-14-9-3-2-7(12)4-8(9)11(13)18/h2-4,6,14H,5H2,1H3,(H2,13,18).
What are the key properties of 5-bromo-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide?
5-bromo-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide has a molecular weight of 326.22 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 114891679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).