2-chloroethyl N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)carbamate

C9H8ClN3O2S2 — CID 108744063

IUPAC2-chloroethyl N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)carbamate
SMILESO=C(Nc1nnc(-c2cccs2)s1)OCCCl
InChIInChI=1S/C9H8ClN3O2S2/c10-3-4-15-9(14)11-8-13-12-7(17-8)6-2-1-5-16-6/h1-2,5H,3-4H2,(H,11,13,14)
InChIKeyNWBRSGUIWABCOA-UHFFFAOYSA-N
MW289.77 g/mol
LogP3.05
Rot. Bonds4

About 2-chloroethyl N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)carbamate

2-chloroethyl N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)carbamate (PubChem CID 108744063) has the molecular formula C9H8ClN3O2S2 and a molecular weight of 289.77 g/mol. Its IUPAC name is 2-chloroethyl N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)carbamate.

Molecular Properties

Compound Name2-chloroethyl N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)carbamate
PubChem CID108744063
Molecular FormulaC9H8ClN3O2S2
Molecular Weight289.77 g/mol
Exact Mass288.97
IUPAC Name2-chloroethyl N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)carbamate
SMILESO=C(Nc1nnc(-c2cccs2)s1)OCCCl
InChIInChI=1S/C9H8ClN3O2S2/c10-3-4-15-9(14)11-8-13-12-7(17-8)6-2-1-5-16-6/h1-2,5H,3-4H2,(H,11,13,14)
InChIKeyNWBRSGUIWABCOA-UHFFFAOYSA-N
XLogP3.05
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)carbamate
CID 108744061
2-chloroethyl N-(4-thiophen-2-yl-1,3-thiazol-2-yl)carbamate
CID 108742123
N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 1080987
2,2-dimethyl-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 1080990
2-bromo-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 108744057
N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)cyclohexanecarboxamide
CID 108766306
N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)naphthalene-1-carboxamide
CID 2881332
N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)octadecanamide
CID 108744035
(E)-3-phenyl-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 879449
4-(4-bromo-2-chlorophenoxy)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 108766413
4-(2-bromo-4-chlorophenoxy)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)butanamide
CID 108766421
2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxo-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 22515490

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)carbamate?
The IUPAC name of 2-chloroethyl N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)carbamate (CID 108744063) is 2-chloroethyl N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)carbamate.
What is the SMILES notation for 2-chloroethyl N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)carbamate?
The canonical SMILES for 2-chloroethyl N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)carbamate is O=C(Nc1nnc(-c2cccs2)s1)OCCCl.
What is the InChIKey of 2-chloroethyl N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)carbamate?
The InChIKey is NWBRSGUIWABCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O2S2/c10-3-4-15-9(14)11-8-13-12-7(17-8)6-2-1-5-16-6/h1-2,5H,3-4H2,(H,11,13,14).
What are the key properties of 2-chloroethyl N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)carbamate?
2-chloroethyl N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)carbamate has a molecular weight of 289.77 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)carbamate is sourced from PubChem (CID 108744063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).