N-(2-chlorophenyl)-N-methyl-4-(1-methyltetrazol-5-yl)butanethioamide

C13H16ClN5S — CID 88648786

IUPACN-(2-chlorophenyl)-N-methyl-4-(1-methyltetrazol-5-yl)butanethioamide
SMILESCN(C(=S)CCCc1nnnn1C)c1ccccc1Cl
InChIInChI=1S/C13H16ClN5S/c1-18(11-7-4-3-6-10(11)14)13(20)9-5-8-12-15-16-17-19(12)2/h3-4,6-7H,5,8-9H2,1-2H3
InChIKeyOBNGSAWPBKHWHT-UHFFFAOYSA-N
MW309.83 g/mol
LogP2.65
Rot. Bonds5

About N-(2-chlorophenyl)-N-methyl-4-(1-methyltetrazol-5-yl)butanethioamide

N-(2-chlorophenyl)-N-methyl-4-(1-methyltetrazol-5-yl)butanethioamide (PubChem CID 88648786) has the molecular formula C13H16ClN5S and a molecular weight of 309.83 g/mol. Its IUPAC name is N-(2-chlorophenyl)-N-methyl-4-(1-methyltetrazol-5-yl)butanethioamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-N-methyl-4-(1-methyltetrazol-5-yl)butanethioamide
PubChem CID88648786
Molecular FormulaC13H16ClN5S
Molecular Weight309.83 g/mol
Exact Mass309.08
IUPAC NameN-(2-chlorophenyl)-N-methyl-4-(1-methyltetrazol-5-yl)butanethioamide
SMILESCN(C(=S)CCCc1nnnn1C)c1ccccc1Cl
InChIInChI=1S/C13H16ClN5S/c1-18(11-7-4-3-6-10(11)14)13(20)9-5-8-12-15-16-17-19(12)2/h3-4,6-7H,5,8-9H2,1-2H3
InChIKeyOBNGSAWPBKHWHT-UHFFFAOYSA-N
XLogP2.65
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.83
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 N-(2-chlorophenyl)-N-methyl-4-(1-methyltetrazol-5-yl)butanethioamide?
The IUPAC name of N-(2-chlorophenyl)-N-methyl-4-(1-methyltetrazol-5-yl)butanethioamide (CID 88648786) is N-(2-chlorophenyl)-N-methyl-4-(1-methyltetrazol-5-yl)butanethioamide.
What is the SMILES notation for N-(2-chlorophenyl)-N-methyl-4-(1-methyltetrazol-5-yl)butanethioamide?
The canonical SMILES for N-(2-chlorophenyl)-N-methyl-4-(1-methyltetrazol-5-yl)butanethioamide is CN(C(=S)CCCc1nnnn1C)c1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-N-methyl-4-(1-methyltetrazol-5-yl)butanethioamide?
The InChIKey is OBNGSAWPBKHWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5S/c1-18(11-7-4-3-6-10(11)14)13(20)9-5-8-12-15-16-17-19(12)2/h3-4,6-7H,5,8-9H2,1-2H3.
What are the key properties of N-(2-chlorophenyl)-N-methyl-4-(1-methyltetrazol-5-yl)butanethioamide?
N-(2-chlorophenyl)-N-methyl-4-(1-methyltetrazol-5-yl)butanethioamide has a molecular weight of 309.83 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-N-methyl-4-(1-methyltetrazol-5-yl)butanethioamide is sourced from PubChem (CID 88648786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).