N,N-diphenyl-4-(1-phenyltetrazol-5-yl)butanethioamide

C23H21N5S — CID 54406307

IUPACN,N-diphenyl-4-(1-phenyltetrazol-5-yl)butanethioamide
SMILESS=C(CCCc1nnnn1-c1ccccc1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H21N5S/c29-23(27(19-11-4-1-5-12-19)20-13-6-2-7-14-20)18-10-17-22-24-25-26-28(22)21-15-8-3-9-16-21/h1-9,11-16H,10,17-18H2
InChIKeyVQXWEKVVNLKYCD-UHFFFAOYSA-N
MW399.52 g/mol
LogP5.15
Rot. Bonds7

About N,N-diphenyl-4-(1-phenyltetrazol-5-yl)butanethioamide

N,N-diphenyl-4-(1-phenyltetrazol-5-yl)butanethioamide (PubChem CID 54406307) has the molecular formula C23H21N5S and a molecular weight of 399.52 g/mol. Its IUPAC name is N,N-diphenyl-4-(1-phenyltetrazol-5-yl)butanethioamide.

Molecular Properties

Compound NameN,N-diphenyl-4-(1-phenyltetrazol-5-yl)butanethioamide
PubChem CID54406307
Molecular FormulaC23H21N5S
Molecular Weight399.52 g/mol
Exact Mass399.15
IUPAC NameN,N-diphenyl-4-(1-phenyltetrazol-5-yl)butanethioamide
SMILESS=C(CCCc1nnnn1-c1ccccc1)N(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H21N5S/c29-23(27(19-11-4-1-5-12-19)20-13-6-2-7-14-20)18-10-17-22-24-25-26-28(22)21-15-8-3-9-16-21/h1-9,11-16H,10,17-18H2
InChIKeyVQXWEKVVNLKYCD-UHFFFAOYSA-N
XLogP5.15
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.52
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1-phenyltetrazol-5-yl)butanethioamide
CID 54231747
N-(3-methoxyphenyl)-N-methyl-5-(1-phenyltetrazol-5-yl)pentanethioamide
CID 54535571
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-(4-hydroxyphenyl)-N-methyl-5-(1-phenyltetrazol-5-yl)pentanamide
CID 21295614
N-cyclohexyl-N-ethyl-4-(1-phenyltetrazol-5-yl)butanamide
CID 13208293
dimethyl-[(1-phenyltetrazol-5-yl)methyl]azanium
CID 7303876
N,N-dicyclohexyl-5-(1-phenyltetrazol-5-yl)pentanamide
CID 21295615
N-benzyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(1-phenyltetrazol-5-yl)butanamide
CID 21295539
(2R)-1-[N-[(1-phenyltetrazol-5-yl)methyl]anilino]propan-2-ol
CID 94824316
5-[2-(2-methyloxiran-2-yl)ethyl]-1-phenyltetrazole
CID 87852403

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-4-(1-phenyltetrazol-5-yl)butanethioamide?
The IUPAC name of N,N-diphenyl-4-(1-phenyltetrazol-5-yl)butanethioamide (CID 54406307) is N,N-diphenyl-4-(1-phenyltetrazol-5-yl)butanethioamide.
What is the SMILES notation for N,N-diphenyl-4-(1-phenyltetrazol-5-yl)butanethioamide?
The canonical SMILES for N,N-diphenyl-4-(1-phenyltetrazol-5-yl)butanethioamide is S=C(CCCc1nnnn1-c1ccccc1)N(c1ccccc1)c1ccccc1.
What is the InChIKey of N,N-diphenyl-4-(1-phenyltetrazol-5-yl)butanethioamide?
The InChIKey is VQXWEKVVNLKYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5S/c29-23(27(19-11-4-1-5-12-19)20-13-6-2-7-14-20)18-10-17-22-24-25-26-28(22)21-15-8-3-9-16-21/h1-9,11-16H,10,17-18H2.
What are the key properties of N,N-diphenyl-4-(1-phenyltetrazol-5-yl)butanethioamide?
N,N-diphenyl-4-(1-phenyltetrazol-5-yl)butanethioamide has a molecular weight of 399.52 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-4-(1-phenyltetrazol-5-yl)butanethioamide is sourced from PubChem (CID 54406307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).