N-(2-chloroethyl)-N-ethyl-4-methylthiadiazole-5-carboxamide

C8H12ClN3OS — CID 65198931

IUPACN-(2-chloroethyl)-N-ethyl-4-methylthiadiazole-5-carboxamide
SMILESCCN(CCCl)C(=O)c1snnc1C
InChIInChI=1S/C8H12ClN3OS/c1-3-12(5-4-9)8(13)7-6(2)10-11-14-7/h3-5H2,1-2H3
InChIKeyWZALAQNCFXNCRX-UHFFFAOYSA-N
MW233.72 g/mol
LogP1.55
Rot. Bonds4

About N-(2-chloroethyl)-N-ethyl-4-methylthiadiazole-5-carboxamide

N-(2-chloroethyl)-N-ethyl-4-methylthiadiazole-5-carboxamide (PubChem CID 65198931) has the molecular formula C8H12ClN3OS and a molecular weight of 233.72 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-ethyl-4-methylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-ethyl-4-methylthiadiazole-5-carboxamide
PubChem CID65198931
Molecular FormulaC8H12ClN3OS
Molecular Weight233.72 g/mol
Exact Mass233.04
IUPAC NameN-(2-chloroethyl)-N-ethyl-4-methylthiadiazole-5-carboxamide
SMILESCCN(CCCl)C(=O)c1snnc1C
InChIInChI=1S/C8H12ClN3OS/c1-3-12(5-4-9)8(13)7-6(2)10-11-14-7/h3-5H2,1-2H3
InChIKeyWZALAQNCFXNCRX-UHFFFAOYSA-N
XLogP1.55
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.72
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-ethyl-4-methylthiadiazole-5-carboxamide?
The IUPAC name of N-(2-chloroethyl)-N-ethyl-4-methylthiadiazole-5-carboxamide (CID 65198931) is N-(2-chloroethyl)-N-ethyl-4-methylthiadiazole-5-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-N-ethyl-4-methylthiadiazole-5-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-N-ethyl-4-methylthiadiazole-5-carboxamide is CCN(CCCl)C(=O)c1snnc1C.
What is the InChIKey of N-(2-chloroethyl)-N-ethyl-4-methylthiadiazole-5-carboxamide?
The InChIKey is WZALAQNCFXNCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3OS/c1-3-12(5-4-9)8(13)7-6(2)10-11-14-7/h3-5H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-N-ethyl-4-methylthiadiazole-5-carboxamide?
N-(2-chloroethyl)-N-ethyl-4-methylthiadiazole-5-carboxamide has a molecular weight of 233.72 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-ethyl-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 65198931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).