5-chloro-N-hexan-3-yl-1,3,4-thiadiazole-2-carboxamide

C9H14ClN3OS — CID 80617675

IUPAC5-chloro-N-hexan-3-yl-1,3,4-thiadiazole-2-carboxamide
SMILESCCCC(CC)NC(=O)c1nnc(Cl)s1
InChIInChI=1S/C9H14ClN3OS/c1-3-5-6(4-2)11-7(14)8-12-13-9(10)15-8/h6H,3-5H2,1-2H3,(H,11,14)
InChIKeyYLHVDMMROMYWHE-UHFFFAOYSA-N
MW247.75 g/mol
LogP2.50
Rot. Bonds5

About 5-chloro-N-hexan-3-yl-1,3,4-thiadiazole-2-carboxamide

5-chloro-N-hexan-3-yl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80617675) has the molecular formula C9H14ClN3OS and a molecular weight of 247.75 g/mol. Its IUPAC name is 5-chloro-N-hexan-3-yl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-hexan-3-yl-1,3,4-thiadiazole-2-carboxamide
PubChem CID80617675
Molecular FormulaC9H14ClN3OS
Molecular Weight247.75 g/mol
Exact Mass247.05
IUPAC Name5-chloro-N-hexan-3-yl-1,3,4-thiadiazole-2-carboxamide
SMILESCCCC(CC)NC(=O)c1nnc(Cl)s1
InChIInChI=1S/C9H14ClN3OS/c1-3-5-6(4-2)11-7(14)8-12-13-9(10)15-8/h6H,3-5H2,1-2H3,(H,11,14)
InChIKeyYLHVDMMROMYWHE-UHFFFAOYSA-N
XLogP2.50
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.75
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-hexan-3-yl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-hexan-3-yl-1,3,4-thiadiazole-2-carboxamide (CID 80617675) is 5-chloro-N-hexan-3-yl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-hexan-3-yl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-hexan-3-yl-1,3,4-thiadiazole-2-carboxamide is CCCC(CC)NC(=O)c1nnc(Cl)s1.
What is the InChIKey of 5-chloro-N-hexan-3-yl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is YLHVDMMROMYWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN3OS/c1-3-5-6(4-2)11-7(14)8-12-13-9(10)15-8/h6H,3-5H2,1-2H3,(H,11,14).
What are the key properties of 5-chloro-N-hexan-3-yl-1,3,4-thiadiazole-2-carboxamide?
5-chloro-N-hexan-3-yl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 247.75 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-hexan-3-yl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80617675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).