5-chloro-N,N-dihexyl-1,3,4-thiadiazole-2-carboxamide

C15H26ClN3OS — CID 80618640

IUPAC5-chloro-N,N-dihexyl-1,3,4-thiadiazole-2-carboxamide
SMILESCCCCCCN(CCCCCC)C(=O)c1nnc(Cl)s1
InChIInChI=1S/C15H26ClN3OS/c1-3-5-7-9-11-19(12-10-8-6-4-2)14(20)13-17-18-15(16)21-13/h3-12H2,1-2H3
InChIKeyJJGKSLOJHGBKML-UHFFFAOYSA-N
MW331.91 g/mol
LogP4.79
Rot. Bonds11

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

5-chloro-N,N-dihexyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80618640) has the molecular formula C15H26ClN3OS and a molecular weight of 331.91 g/mol. Its IUPAC name is 5-chloro-N,N-dihexyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N,N-dihexyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID80618640
Molecular FormulaC15H26ClN3OS
Molecular Weight331.91 g/mol
Exact Mass331.15
IUPAC Name5-chloro-N,N-dihexyl-1,3,4-thiadiazole-2-carboxamide
SMILESCCCCCCN(CCCCCC)C(=O)c1nnc(Cl)s1
InChIInChI=1S/C15H26ClN3OS/c1-3-5-7-9-11-19(12-10-8-6-4-2)14(20)13-17-18-15(16)21-13/h3-12H2,1-2H3
InChIKeyJJGKSLOJHGBKML-UHFFFAOYSA-N
XLogP4.79
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.91
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N,N-dihexyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-chloro-N,N-dihexyl-1,3,4-thiadiazole-2-carboxamide (CID 80618640) is 5-chloro-N,N-dihexyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N,N-dihexyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N,N-dihexyl-1,3,4-thiadiazole-2-carboxamide is CCCCCCN(CCCCCC)C(=O)c1nnc(Cl)s1.
What is the InChIKey of 5-chloro-N,N-dihexyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is JJGKSLOJHGBKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26ClN3OS/c1-3-5-7-9-11-19(12-10-8-6-4-2)14(20)13-17-18-15(16)21-13/h3-12H2,1-2H3.
What are the key properties of 5-chloro-N,N-dihexyl-1,3,4-thiadiazole-2-carboxamide?
5-chloro-N,N-dihexyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 331.91 g/mol, XLogP of 4.79, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N,N-dihexyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80618640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).