5-chloro-N-(1-cyanopropan-2-yl)-N-methyl-1,3,4-thiadiazole-2-carboxamide

C8H9ClN4OS — CID 80619823

IUPAC5-chloro-N-(1-cyanopropan-2-yl)-N-methyl-1,3,4-thiadiazole-2-carboxamide
SMILESCC(CC#N)N(C)C(=O)c1nnc(Cl)s1
InChIInChI=1S/C8H9ClN4OS/c1-5(3-4-10)13(2)7(14)6-11-12-8(9)15-6/h5H,3H2,1-2H3
InChIKeyCHUCLYRNZXBERZ-UHFFFAOYSA-N
MW244.71 g/mol
LogP1.57
Rot. Bonds3

About 5-chloro-N-(1-cyanopropan-2-yl)-N-methyl-1,3,4-thiadiazole-2-carboxamide

5-chloro-N-(1-cyanopropan-2-yl)-N-methyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80619823) has the molecular formula C8H9ClN4OS and a molecular weight of 244.71 g/mol. Its IUPAC name is 5-chloro-N-(1-cyanopropan-2-yl)-N-methyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(1-cyanopropan-2-yl)-N-methyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID80619823
Molecular FormulaC8H9ClN4OS
Molecular Weight244.71 g/mol
Exact Mass244.02
IUPAC Name5-chloro-N-(1-cyanopropan-2-yl)-N-methyl-1,3,4-thiadiazole-2-carboxamide
SMILESCC(CC#N)N(C)C(=O)c1nnc(Cl)s1
InChIInChI=1S/C8H9ClN4OS/c1-5(3-4-10)13(2)7(14)6-11-12-8(9)15-6/h5H,3H2,1-2H3
InChIKeyCHUCLYRNZXBERZ-UHFFFAOYSA-N
XLogP1.57
TPSA69.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.71
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(1-cyanopropan-2-yl)-N-methyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-(1-cyanopropan-2-yl)-N-methyl-1,3,4-thiadiazole-2-carboxamide (CID 80619823) is 5-chloro-N-(1-cyanopropan-2-yl)-N-methyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(1-cyanopropan-2-yl)-N-methyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-(1-cyanopropan-2-yl)-N-methyl-1,3,4-thiadiazole-2-carboxamide is CC(CC#N)N(C)C(=O)c1nnc(Cl)s1.
What is the InChIKey of 5-chloro-N-(1-cyanopropan-2-yl)-N-methyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is CHUCLYRNZXBERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4OS/c1-5(3-4-10)13(2)7(14)6-11-12-8(9)15-6/h5H,3H2,1-2H3.
What are the key properties of 5-chloro-N-(1-cyanopropan-2-yl)-N-methyl-1,3,4-thiadiazole-2-carboxamide?
5-chloro-N-(1-cyanopropan-2-yl)-N-methyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 244.71 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(1-cyanopropan-2-yl)-N-methyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80619823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).