4-(1-phenyltetrazol-5-yl)butanethioamide

C11H13N5S — CID 54231747

IUPAC4-(1-phenyltetrazol-5-yl)butanethioamide
SMILESNC(=S)CCCc1nnnn1-c1ccccc1
InChIInChI=1S/C11H13N5S/c12-10(17)7-4-8-11-13-14-15-16(11)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,12,17)
InChIKeyQJTVFGHNMJUYFI-UHFFFAOYSA-N
MW247.33 g/mol
LogP1.27
Rot. Bonds5

About 4-(1-phenyltetrazol-5-yl)butanethioamide

4-(1-phenyltetrazol-5-yl)butanethioamide (PubChem CID 54231747) has the molecular formula C11H13N5S and a molecular weight of 247.33 g/mol. Its IUPAC name is 4-(1-phenyltetrazol-5-yl)butanethioamide.

Molecular Properties

Compound Name4-(1-phenyltetrazol-5-yl)butanethioamide
PubChem CID54231747
Molecular FormulaC11H13N5S
Molecular Weight247.33 g/mol
Exact Mass247.09
IUPAC Name4-(1-phenyltetrazol-5-yl)butanethioamide
SMILESNC(=S)CCCc1nnnn1-c1ccccc1
InChIInChI=1S/C11H13N5S/c12-10(17)7-4-8-11-13-14-15-16(11)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,12,17)
InChIKeyQJTVFGHNMJUYFI-UHFFFAOYSA-N
XLogP1.27
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(1-phenyltetrazol-5-yl)butanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N,N-diphenyl-4-(1-phenyltetrazol-5-yl)butanethioamide
CID 54406307
5-butyl-1-phenyltetrazole
CID 69031432
2-(1-phenyltetrazol-5-yl)ethanamine
CID 64981210
1-phenyl-5-[(1-phenyltetrazol-5-yl)methyl]tetrazole
CID 3090521
N-(3-methoxyphenyl)-N-methyl-5-(1-phenyltetrazol-5-yl)pentanethioamide
CID 54535571
4-[(1-phenyltetrazol-5-yl)methylamino]butanamide
CID 62626871
N-cyclohexyl-N-ethyl-4-(1-phenyltetrazol-5-yl)butanamide
CID 13208293
3-[ethyl-(1-phenyltetrazol-5-yl)amino]propanethioamide
CID 54992501
5-[2-(2-methyloxiran-2-yl)ethyl]-1-phenyltetrazole
CID 87852403
3-[5-(3-aminopropyl)tetrazol-1-yl]phenol
CID 82228068
1-(1-phenyltetrazol-5-yl)hexan-3-ol
CID 79422541
N-(4-hydroxyphenyl)-N-methyl-5-(1-phenyltetrazol-5-yl)pentanamide
CID 21295614

Frequently Asked Questions

What is the IUPAC name of 4-(1-phenyltetrazol-5-yl)butanethioamide?
The IUPAC name of 4-(1-phenyltetrazol-5-yl)butanethioamide (CID 54231747) is 4-(1-phenyltetrazol-5-yl)butanethioamide.
What is the SMILES notation for 4-(1-phenyltetrazol-5-yl)butanethioamide?
The canonical SMILES for 4-(1-phenyltetrazol-5-yl)butanethioamide is NC(=S)CCCc1nnnn1-c1ccccc1.
What is the InChIKey of 4-(1-phenyltetrazol-5-yl)butanethioamide?
The InChIKey is QJTVFGHNMJUYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5S/c12-10(17)7-4-8-11-13-14-15-16(11)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H2,12,17).
What are the key properties of 4-(1-phenyltetrazol-5-yl)butanethioamide?
4-(1-phenyltetrazol-5-yl)butanethioamide has a molecular weight of 247.33 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-phenyltetrazol-5-yl)butanethioamide is sourced from PubChem (CID 54231747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).