N-butyl-N-(2-chloroethyl)thiadiazole-5-carboxamide

C9H14ClN3OS — CID 65215281

IUPACN-butyl-N-(2-chloroethyl)thiadiazole-5-carboxamide
SMILESCCCCN(CCCl)C(=O)c1cnns1
InChIInChI=1S/C9H14ClN3OS/c1-2-3-5-13(6-4-10)9(14)8-7-11-12-15-8/h7H,2-6H2,1H3
InChIKeyAANRSZIZOSERCC-UHFFFAOYSA-N
MW247.75 g/mol
LogP2.02
Rot. Bonds6

About N-butyl-N-(2-chloroethyl)thiadiazole-5-carboxamide

N-butyl-N-(2-chloroethyl)thiadiazole-5-carboxamide (PubChem CID 65215281) has the molecular formula C9H14ClN3OS and a molecular weight of 247.75 g/mol. Its IUPAC name is N-butyl-N-(2-chloroethyl)thiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-butyl-N-(2-chloroethyl)thiadiazole-5-carboxamide
PubChem CID65215281
Molecular FormulaC9H14ClN3OS
Molecular Weight247.75 g/mol
Exact Mass247.05
IUPAC NameN-butyl-N-(2-chloroethyl)thiadiazole-5-carboxamide
SMILESCCCCN(CCCl)C(=O)c1cnns1
InChIInChI=1S/C9H14ClN3OS/c1-2-3-5-13(6-4-10)9(14)8-7-11-12-15-8/h7H,2-6H2,1H3
InChIKeyAANRSZIZOSERCC-UHFFFAOYSA-N
XLogP2.02
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.75
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-butyl-N-(2-chloroethyl)thiadiazole-5-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(2-chloroethyl)thiadiazole-5-carboxamide?
The IUPAC name of N-butyl-N-(2-chloroethyl)thiadiazole-5-carboxamide (CID 65215281) is N-butyl-N-(2-chloroethyl)thiadiazole-5-carboxamide.
What is the SMILES notation for N-butyl-N-(2-chloroethyl)thiadiazole-5-carboxamide?
The canonical SMILES for N-butyl-N-(2-chloroethyl)thiadiazole-5-carboxamide is CCCCN(CCCl)C(=O)c1cnns1.
What is the InChIKey of N-butyl-N-(2-chloroethyl)thiadiazole-5-carboxamide?
The InChIKey is AANRSZIZOSERCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3OS/c1-2-3-5-13(6-4-10)9(14)8-7-11-12-15-8/h7H,2-6H2,1H3.
What are the key properties of N-butyl-N-(2-chloroethyl)thiadiazole-5-carboxamide?
N-butyl-N-(2-chloroethyl)thiadiazole-5-carboxamide has a molecular weight of 247.75 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(2-chloroethyl)thiadiazole-5-carboxamide is sourced from PubChem (CID 65215281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).