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

C12H14BrN5S — CID 106303033

IUPAC3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
SMILESCCn1cnnc1CNc1ccc(C(N)=S)cc1Br
InChIInChI=1S/C12H14BrN5S/c1-2-18-7-16-17-11(18)6-15-10-4-3-8(12(14)19)5-9(10)13/h3-5,7,15H,2,6H2,1H3,(H2,14,19)
InChIKeyAZFLHNNENOMEKD-UHFFFAOYSA-N
MW340.25 g/mol
LogP2.31
Rot. Bonds5

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

3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide (PubChem CID 106303033) has the molecular formula C12H14BrN5S and a molecular weight of 340.25 g/mol. Its IUPAC name is 3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
PubChem CID106303033
Molecular FormulaC12H14BrN5S
Molecular Weight340.25 g/mol
Exact Mass339.02
IUPAC Name3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
SMILESCCn1cnnc1CNc1ccc(C(N)=S)cc1Br
InChIInChI=1S/C12H14BrN5S/c1-2-18-7-16-17-11(18)6-15-10-4-3-8(12(14)19)5-9(10)13/h3-5,7,15H,2,6H2,1H3,(H2,14,19)
InChIKeyAZFLHNNENOMEKD-UHFFFAOYSA-N
XLogP2.31
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 52.31
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

3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 106304223
4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
CID 106303016
3-amino-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 106304038
3-bromo-4-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 82805271
methyl 3-amino-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoate
CID 106304059
3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]pyridine-4-carbothioamide
CID 106302999
2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]-4-methoxybenzenecarbothioamide
CID 106302998
1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-iodobenzene-1,4-diamine
CID 114170703
4-bromo-2-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzonitrile
CID 114170832
2-bromo-6-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 114170983
ethyl 2-(2-bromo-4-carbamothioylanilino)acetate
CID 82805016
3-bromo-4-(methylamino)benzenecarbothioamide
CID 82804993

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide?
The IUPAC name of 3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide (CID 106303033) is 3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide is CCn1cnnc1CNc1ccc(C(N)=S)cc1Br.
What is the InChIKey of 3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide?
The InChIKey is AZFLHNNENOMEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5S/c1-2-18-7-16-17-11(18)6-15-10-4-3-8(12(14)19)5-9(10)13/h3-5,7,15H,2,6H2,1H3,(H2,14,19).
What are the key properties of 3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide?
3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide has a molecular weight of 340.25 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 106303033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).