5-bromo-2-methoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide

C13H15BrN6O2S — CID 1006523

IUPAC5-bromo-2-methoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
SMILESCCCn1nnc(NC(=S)NC(=O)c2cc(Br)ccc2OC)n1
InChIInChI=1S/C13H15BrN6O2S/c1-3-6-20-18-12(17-19-20)16-13(23)15-11(21)9-7-8(14)4-5-10(9)22-2/h4-5,7H,3,6H2,1-2H3,(H2,15,16,18,21,23)
InChIKeyYQJWMAAUTKGCKG-UHFFFAOYSA-N
MW399.27 g/mol
LogP1.98
Rot. Bonds5

About 5-bromo-2-methoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide

5-bromo-2-methoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide (PubChem CID 1006523) has the molecular formula C13H15BrN6O2S and a molecular weight of 399.27 g/mol. Its IUPAC name is 5-bromo-2-methoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name5-bromo-2-methoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
PubChem CID1006523
Molecular FormulaC13H15BrN6O2S
Molecular Weight399.27 g/mol
Exact Mass398.02
IUPAC Name5-bromo-2-methoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
SMILESCCCn1nnc(NC(=S)NC(=O)c2cc(Br)ccc2OC)n1
InChIInChI=1S/C13H15BrN6O2S/c1-3-6-20-18-12(17-19-20)16-13(23)15-11(21)9-7-8(14)4-5-10(9)22-2/h4-5,7H,3,6H2,1-2H3,(H2,15,16,18,21,23)
InChIKeyYQJWMAAUTKGCKG-UHFFFAOYSA-N
XLogP1.98
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 51.98
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

Bas 07005712
CID 656143
3,5-dibromo-2-methoxy-N-(2-propyltetrazol-5-yl)benzamide
CID 663030
2-methoxy-N-[(2-propyl-2H-tetrazol-5-yl)carbamothioyl]benzamide
CID 936801
5-bromo-2-methoxy-N-(2-propyl-2H-tetrazol-5-yl)benzamide
CID 894139
5-bromo-2-methoxy-N-(2-methyltetrazol-5-yl)benzamide
CID 824050
5-bromo-2-methoxy-N-(1-propyl-1H-tetrazol-5-yl)benzamide
CID 892036
5-bromo-2-methoxy-3-methyl-N-(2-methyl-2H-tetrazol-5-yl)benzamide
CID 953805
5-bromo-N-[(5-bromo-2-methoxy-3-methylphenyl)carbonyl]-2-methoxy-3-methyl-N-(2-propyl-2H-tetrazol-5-yl)benzamide
CID 16467717
3-bromo-4-methoxy-N-(2-propyl-2H-tetrazol-5-yl)benzamide
CID 894210
2-methoxy-N-(2-propyltetrazol-5-yl)benzamide
CID 934910
3,5-dibromo-2-methoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
CID 1006502
2-methoxy-3-methyl-N-(2-propyl-2H-tetrazol-5-yl)benzamide
CID 893957

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide?
The IUPAC name of 5-bromo-2-methoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide (CID 1006523) is 5-bromo-2-methoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide.
What is the SMILES notation for 5-bromo-2-methoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide?
The canonical SMILES for 5-bromo-2-methoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide is CCCn1nnc(NC(=S)NC(=O)c2cc(Br)ccc2OC)n1.
What is the InChIKey of 5-bromo-2-methoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide?
The InChIKey is YQJWMAAUTKGCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN6O2S/c1-3-6-20-18-12(17-19-20)16-13(23)15-11(21)9-7-8(14)4-5-10(9)22-2/h4-5,7H,3,6H2,1-2H3,(H2,15,16,18,21,23).
What are the key properties of 5-bromo-2-methoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide?
5-bromo-2-methoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide has a molecular weight of 399.27 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide is sourced from PubChem (CID 1006523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).