2,2-diphenyl-N-[(1-propyltetrazol-5-yl)carbamothioyl]acetamide

C19H20N6OS — CID 4500669

IUPAC2,2-diphenyl-N-[(1-propyltetrazol-5-yl)carbamothioyl]acetamide
SMILESCCCn1nnnc1NC(=S)NC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H20N6OS/c1-2-13-25-18(22-23-24-25)21-19(27)20-17(26)16(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,16H,2,13H2,1H3,(H2,20,21,22,24,26,27)
InChIKeyIEJHKNBOBSILGP-UHFFFAOYSA-N
MW380.48 g/mol
LogP2.73
Rot. Bonds6

About 2,2-diphenyl-N-[(1-propyltetrazol-5-yl)carbamothioyl]acetamide

2,2-diphenyl-N-[(1-propyltetrazol-5-yl)carbamothioyl]acetamide (PubChem CID 4500669) has the molecular formula C19H20N6OS and a molecular weight of 380.48 g/mol. Its IUPAC name is 2,2-diphenyl-N-[(1-propyltetrazol-5-yl)carbamothioyl]acetamide.

Molecular Properties

Compound Name2,2-diphenyl-N-[(1-propyltetrazol-5-yl)carbamothioyl]acetamide
PubChem CID4500669
Molecular FormulaC19H20N6OS
Molecular Weight380.48 g/mol
Exact Mass380.14
IUPAC Name2,2-diphenyl-N-[(1-propyltetrazol-5-yl)carbamothioyl]acetamide
SMILESCCCn1nnnc1NC(=S)NC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H20N6OS/c1-2-13-25-18(22-23-24-25)21-19(27)20-17(26)16(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,16H,2,13H2,1H3,(H2,20,21,22,24,26,27)
InChIKeyIEJHKNBOBSILGP-UHFFFAOYSA-N
XLogP2.73
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2,2-diphenyl-N-[(1-propyltetrazol-5-yl)carbamothioyl]acetamide?
The IUPAC name of 2,2-diphenyl-N-[(1-propyltetrazol-5-yl)carbamothioyl]acetamide (CID 4500669) is 2,2-diphenyl-N-[(1-propyltetrazol-5-yl)carbamothioyl]acetamide.
What is the SMILES notation for 2,2-diphenyl-N-[(1-propyltetrazol-5-yl)carbamothioyl]acetamide?
The canonical SMILES for 2,2-diphenyl-N-[(1-propyltetrazol-5-yl)carbamothioyl]acetamide is CCCn1nnnc1NC(=S)NC(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2,2-diphenyl-N-[(1-propyltetrazol-5-yl)carbamothioyl]acetamide?
The InChIKey is IEJHKNBOBSILGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6OS/c1-2-13-25-18(22-23-24-25)21-19(27)20-17(26)16(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,16H,2,13H2,1H3,(H2,20,21,22,24,26,27).
What are the key properties of 2,2-diphenyl-N-[(1-propyltetrazol-5-yl)carbamothioyl]acetamide?
2,2-diphenyl-N-[(1-propyltetrazol-5-yl)carbamothioyl]acetamide has a molecular weight of 380.48 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diphenyl-N-[(1-propyltetrazol-5-yl)carbamothioyl]acetamide is sourced from PubChem (CID 4500669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).