3,5-dibromo-2-methoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide

C13H14Br2N6O2S — CID 1006502

IUPAC3,5-dibromo-2-methoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
SMILESCCCn1nnc(NC(=S)NC(=O)c2cc(Br)cc(Br)c2OC)n1
InChIInChI=1S/C13H14Br2N6O2S/c1-3-4-21-19-12(18-20-21)17-13(24)16-11(22)8-5-7(14)6-9(15)10(8)23-2/h5-6H,3-4H2,1-2H3,(H2,16,17,19,22,24)
InChIKeyQTAQOAUMTFCZDQ-UHFFFAOYSA-N
MW478.17 g/mol
LogP2.74
Rot. Bonds5

About 3,5-dibromo-2-methoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide

3,5-dibromo-2-methoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide (PubChem CID 1006502) has the molecular formula C13H14Br2N6O2S and a molecular weight of 478.17 g/mol. Its IUPAC name is 3,5-dibromo-2-methoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3,5-dibromo-2-methoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
PubChem CID1006502
Molecular FormulaC13H14Br2N6O2S
Molecular Weight478.17 g/mol
Exact Mass475.93
IUPAC Name3,5-dibromo-2-methoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide
SMILESCCCn1nnc(NC(=S)NC(=O)c2cc(Br)cc(Br)c2OC)n1
InChIInChI=1S/C13H14Br2N6O2S/c1-3-4-21-19-12(18-20-21)17-13(24)16-11(22)8-5-7(14)6-9(15)10(8)23-2/h5-6H,3-4H2,1-2H3,(H2,16,17,19,22,24)
InChIKeyQTAQOAUMTFCZDQ-UHFFFAOYSA-N
XLogP2.74
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.17
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-2-methoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide?
The IUPAC name of 3,5-dibromo-2-methoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide (CID 1006502) is 3,5-dibromo-2-methoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide.
What is the SMILES notation for 3,5-dibromo-2-methoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide?
The canonical SMILES for 3,5-dibromo-2-methoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide is CCCn1nnc(NC(=S)NC(=O)c2cc(Br)cc(Br)c2OC)n1.
What is the InChIKey of 3,5-dibromo-2-methoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide?
The InChIKey is QTAQOAUMTFCZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Br2N6O2S/c1-3-4-21-19-12(18-20-21)17-13(24)16-11(22)8-5-7(14)6-9(15)10(8)23-2/h5-6H,3-4H2,1-2H3,(H2,16,17,19,22,24).
What are the key properties of 3,5-dibromo-2-methoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide?
3,5-dibromo-2-methoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide has a molecular weight of 478.17 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-methoxy-N-[(2-propyltetrazol-5-yl)carbamothioyl]benzamide is sourced from PubChem (CID 1006502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).