2-chloroethyl N-(4-methylthiadiazol-5-yl)carbamate

C6H8ClN3O2S — CID 3791835

IUPAC2-chloroethyl N-(4-methylthiadiazol-5-yl)carbamate
SMILESCc1nnsc1NC(=O)OCCCl
InChIInChI=1S/C6H8ClN3O2S/c1-4-5(13-10-9-4)8-6(11)12-3-2-7/h2-3H2,1H3,(H,8,11)
InChIKeyFXBAKRRCQCXIDY-UHFFFAOYSA-N
MW221.67 g/mol
LogP1.63
Rot. Bonds3

About 2-chloroethyl N-(4-methylthiadiazol-5-yl)carbamate

2-chloroethyl N-(4-methylthiadiazol-5-yl)carbamate (PubChem CID 3791835) has the molecular formula C6H8ClN3O2S and a molecular weight of 221.67 g/mol. Its IUPAC name is 2-chloroethyl N-(4-methylthiadiazol-5-yl)carbamate.

Molecular Properties

Compound Name2-chloroethyl N-(4-methylthiadiazol-5-yl)carbamate
PubChem CID3791835
Molecular FormulaC6H8ClN3O2S
Molecular Weight221.67 g/mol
Exact Mass221.00
IUPAC Name2-chloroethyl N-(4-methylthiadiazol-5-yl)carbamate
SMILESCc1nnsc1NC(=O)OCCCl
InChIInChI=1S/C6H8ClN3O2S/c1-4-5(13-10-9-4)8-6(11)12-3-2-7/h2-3H2,1H3,(H,8,11)
InChIKeyFXBAKRRCQCXIDY-UHFFFAOYSA-N
XLogP1.63
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.67
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-chloroethyl N-(4-methylthiadiazol-5-yl)carbamate?
The IUPAC name of 2-chloroethyl N-(4-methylthiadiazol-5-yl)carbamate (CID 3791835) is 2-chloroethyl N-(4-methylthiadiazol-5-yl)carbamate.
What is the SMILES notation for 2-chloroethyl N-(4-methylthiadiazol-5-yl)carbamate?
The canonical SMILES for 2-chloroethyl N-(4-methylthiadiazol-5-yl)carbamate is Cc1nnsc1NC(=O)OCCCl.
What is the InChIKey of 2-chloroethyl N-(4-methylthiadiazol-5-yl)carbamate?
The InChIKey is FXBAKRRCQCXIDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClN3O2S/c1-4-5(13-10-9-4)8-6(11)12-3-2-7/h2-3H2,1H3,(H,8,11).
What are the key properties of 2-chloroethyl N-(4-methylthiadiazol-5-yl)carbamate?
2-chloroethyl N-(4-methylthiadiazol-5-yl)carbamate has a molecular weight of 221.67 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl N-(4-methylthiadiazol-5-yl)carbamate is sourced from PubChem (CID 3791835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).