5-chloro-N-(2-prop-2-ynylsulfanylethyl)-1,3,4-thiadiazole-2-carboxamide

C8H8ClN3OS2 — CID 106427248

IUPAC5-chloro-N-(2-prop-2-ynylsulfanylethyl)-1,3,4-thiadiazole-2-carboxamide
SMILESC#CCSCCNC(=O)c1nnc(Cl)s1
InChIInChI=1S/C8H8ClN3OS2/c1-2-4-14-5-3-10-6(13)7-11-12-8(9)15-7/h1H,3-5H2,(H,10,13)
InChIKeyZRHLRIRCYYGELW-UHFFFAOYSA-N
MW261.76 g/mol
LogP1.29
Rot. Bonds5

About 5-chloro-N-(2-prop-2-ynylsulfanylethyl)-1,3,4-thiadiazole-2-carboxamide

5-chloro-N-(2-prop-2-ynylsulfanylethyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 106427248) has the molecular formula C8H8ClN3OS2 and a molecular weight of 261.76 g/mol. Its IUPAC name is 5-chloro-N-(2-prop-2-ynylsulfanylethyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(2-prop-2-ynylsulfanylethyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID106427248
Molecular FormulaC8H8ClN3OS2
Molecular Weight261.76 g/mol
Exact Mass260.98
IUPAC Name5-chloro-N-(2-prop-2-ynylsulfanylethyl)-1,3,4-thiadiazole-2-carboxamide
SMILESC#CCSCCNC(=O)c1nnc(Cl)s1
InChIInChI=1S/C8H8ClN3OS2/c1-2-4-14-5-3-10-6(13)7-11-12-8(9)15-7/h1H,3-5H2,(H,10,13)
InChIKeyZRHLRIRCYYGELW-UHFFFAOYSA-N
XLogP1.29
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.76
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2-prop-2-ynylsulfanylethyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-(2-prop-2-ynylsulfanylethyl)-1,3,4-thiadiazole-2-carboxamide (CID 106427248) is 5-chloro-N-(2-prop-2-ynylsulfanylethyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(2-prop-2-ynylsulfanylethyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-(2-prop-2-ynylsulfanylethyl)-1,3,4-thiadiazole-2-carboxamide is C#CCSCCNC(=O)c1nnc(Cl)s1.
What is the InChIKey of 5-chloro-N-(2-prop-2-ynylsulfanylethyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is ZRHLRIRCYYGELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3OS2/c1-2-4-14-5-3-10-6(13)7-11-12-8(9)15-7/h1H,3-5H2,(H,10,13).
What are the key properties of 5-chloro-N-(2-prop-2-ynylsulfanylethyl)-1,3,4-thiadiazole-2-carboxamide?
5-chloro-N-(2-prop-2-ynylsulfanylethyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 261.76 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2-prop-2-ynylsulfanylethyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 106427248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).