5-bromo-2-methoxy-3-methyl-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide

C12H13BrN6O2S — CID 2961322

IUPAC5-bromo-2-methoxy-3-methyl-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide
SMILESCOc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1nnn(C)n1
InChIInChI=1S/C12H13BrN6O2S/c1-6-4-7(13)5-8(9(6)21-3)10(20)14-12(22)15-11-16-18-19(2)17-11/h4-5H,1-3H3,(H2,14,15,17,20,22)
InChIKeyCRUVEXRDADCDIK-UHFFFAOYSA-N
MW385.25 g/mol
LogP1.42
Rot. Bonds3

About 5-bromo-2-methoxy-3-methyl-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide

5-bromo-2-methoxy-3-methyl-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide (PubChem CID 2961322) has the molecular formula C12H13BrN6O2S and a molecular weight of 385.25 g/mol. Its IUPAC name is 5-bromo-2-methoxy-3-methyl-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-methoxy-3-methyl-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide
PubChem CID2961322
Molecular FormulaC12H13BrN6O2S
Molecular Weight385.25 g/mol
Exact Mass384.00
IUPAC Name5-bromo-2-methoxy-3-methyl-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide
SMILESCOc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1nnn(C)n1
InChIInChI=1S/C12H13BrN6O2S/c1-6-4-7(13)5-8(9(6)21-3)10(20)14-12(22)15-11-16-18-19(2)17-11/h4-5H,1-3H3,(H2,14,15,17,20,22)
InChIKeyCRUVEXRDADCDIK-UHFFFAOYSA-N
XLogP1.42
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.25
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-2-methoxy-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide
CID 2024113
3,5-dimethoxy-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide
CID 931341
dimethyl 5-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzene-1,3-dicarboxylate
CID 17113848
5-bromo-N-[(3-chlorophenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 22776187
methyl 2-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoate
CID 22780655
3-[(5-bromo-2-methoxy-3-methylbenzoyl)carbamothioylamino]benzoic acid
CID 22777929
3-chloro-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide
CID 931371
5-bromo-2-methoxy-3-methyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 22778038
5-bromo-N-[(4,6-dimethoxy-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 4263889
3-bromo-5-methyl-N-(2-methyltetrazol-5-yl)benzamide
CID 104852902
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-5-bromo-2-methoxy-3-methylbenzamide
CID 3907645
N-[(2-methyltetrazol-5-yl)carbamothioyl]butanamide
CID 5200751

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-3-methyl-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-methoxy-3-methyl-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide (CID 2961322) is 5-bromo-2-methoxy-3-methyl-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-methoxy-3-methyl-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-methoxy-3-methyl-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide is COc1c(C)cc(Br)cc1C(=O)NC(=S)Nc1nnn(C)n1.
What is the InChIKey of 5-bromo-2-methoxy-3-methyl-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide?
The InChIKey is CRUVEXRDADCDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN6O2S/c1-6-4-7(13)5-8(9(6)21-3)10(20)14-12(22)15-11-16-18-19(2)17-11/h4-5H,1-3H3,(H2,14,15,17,20,22).
What are the key properties of 5-bromo-2-methoxy-3-methyl-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide?
5-bromo-2-methoxy-3-methyl-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide has a molecular weight of 385.25 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-3-methyl-N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide is sourced from PubChem (CID 2961322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).