5-chloro-N-(2-cyanopropyl)-N-ethyl-1,3,4-thiadiazole-2-carboxamide

C9H11ClN4OS — CID 80625372

IUPAC5-chloro-N-(2-cyanopropyl)-N-ethyl-1,3,4-thiadiazole-2-carboxamide
SMILESCCN(CC(C)C#N)C(=O)c1nnc(Cl)s1
InChIInChI=1S/C9H11ClN4OS/c1-3-14(5-6(2)4-11)8(15)7-12-13-9(10)16-7/h6H,3,5H2,1-2H3
InChIKeyBAGHJLGIBWTXGH-UHFFFAOYSA-N
MW258.73 g/mol
LogP1.81
Rot. Bonds4

About 5-chloro-N-(2-cyanopropyl)-N-ethyl-1,3,4-thiadiazole-2-carboxamide

5-chloro-N-(2-cyanopropyl)-N-ethyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80625372) has the molecular formula C9H11ClN4OS and a molecular weight of 258.73 g/mol. Its IUPAC name is 5-chloro-N-(2-cyanopropyl)-N-ethyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(2-cyanopropyl)-N-ethyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID80625372
Molecular FormulaC9H11ClN4OS
Molecular Weight258.73 g/mol
Exact Mass258.03
IUPAC Name5-chloro-N-(2-cyanopropyl)-N-ethyl-1,3,4-thiadiazole-2-carboxamide
SMILESCCN(CC(C)C#N)C(=O)c1nnc(Cl)s1
InChIInChI=1S/C9H11ClN4OS/c1-3-14(5-6(2)4-11)8(15)7-12-13-9(10)16-7/h6H,3,5H2,1-2H3
InChIKeyBAGHJLGIBWTXGH-UHFFFAOYSA-N
XLogP1.81
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.73
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2-cyanopropyl)-N-ethyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-(2-cyanopropyl)-N-ethyl-1,3,4-thiadiazole-2-carboxamide (CID 80625372) is 5-chloro-N-(2-cyanopropyl)-N-ethyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(2-cyanopropyl)-N-ethyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-(2-cyanopropyl)-N-ethyl-1,3,4-thiadiazole-2-carboxamide is CCN(CC(C)C#N)C(=O)c1nnc(Cl)s1.
What is the InChIKey of 5-chloro-N-(2-cyanopropyl)-N-ethyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is BAGHJLGIBWTXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4OS/c1-3-14(5-6(2)4-11)8(15)7-12-13-9(10)16-7/h6H,3,5H2,1-2H3.
What are the key properties of 5-chloro-N-(2-cyanopropyl)-N-ethyl-1,3,4-thiadiazole-2-carboxamide?
5-chloro-N-(2-cyanopropyl)-N-ethyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 258.73 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2-cyanopropyl)-N-ethyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80625372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).