2-iodo-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide

C13H15IN6OS — CID 22779173

IUPAC2-iodo-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide
SMILESCC(C)Cn1nnc(NC(=S)NC(=O)c2ccccc2I)n1
InChIInChI=1S/C13H15IN6OS/c1-8(2)7-20-18-12(17-19-20)16-13(22)15-11(21)9-5-3-4-6-10(9)14/h3-6,8H,7H2,1-2H3,(H2,15,16,18,21,22)
InChIKeyBBAYOTCAPDJBSZ-UHFFFAOYSA-N
MW430.28 g/mol
LogP2.06
Rot. Bonds4

About 2-iodo-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide

2-iodo-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide (PubChem CID 22779173) has the molecular formula C13H15IN6OS and a molecular weight of 430.28 g/mol. Its IUPAC name is 2-iodo-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-iodo-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide
PubChem CID22779173
Molecular FormulaC13H15IN6OS
Molecular Weight430.28 g/mol
Exact Mass430.01
IUPAC Name2-iodo-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide
SMILESCC(C)Cn1nnc(NC(=S)NC(=O)c2ccccc2I)n1
InChIInChI=1S/C13H15IN6OS/c1-8(2)7-20-18-12(17-19-20)16-13(22)15-11(21)9-5-3-4-6-10(9)14/h3-6,8H,7H2,1-2H3,(H2,15,16,18,21,22)
InChIKeyBBAYOTCAPDJBSZ-UHFFFAOYSA-N
XLogP2.06
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.28
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide?
The IUPAC name of 2-iodo-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide (CID 22779173) is 2-iodo-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide.
What is the SMILES notation for 2-iodo-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide?
The canonical SMILES for 2-iodo-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide is CC(C)Cn1nnc(NC(=S)NC(=O)c2ccccc2I)n1.
What is the InChIKey of 2-iodo-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide?
The InChIKey is BBAYOTCAPDJBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN6OS/c1-8(2)7-20-18-12(17-19-20)16-13(22)15-11(21)9-5-3-4-6-10(9)14/h3-6,8H,7H2,1-2H3,(H2,15,16,18,21,22).
What are the key properties of 2-iodo-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide?
2-iodo-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide has a molecular weight of 430.28 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[[2-(2-methylpropyl)tetrazol-5-yl]carbamothioyl]benzamide is sourced from PubChem (CID 22779173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).