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

C9H12ClN3OS — CID 80617843

IUPAC5-chloro-N-(cyclopropylmethyl)-N-ethyl-1,3,4-thiadiazole-2-carboxamide
SMILESCCN(CC1CC1)C(=O)c1nnc(Cl)s1
InChIInChI=1S/C9H12ClN3OS/c1-2-13(5-6-3-4-6)8(14)7-11-12-9(10)15-7/h6H,2-5H2,1H3
InChIKeyCYYOJNVMYXCAFU-UHFFFAOYSA-N
MW245.73 g/mol
LogP2.06
Rot. Bonds4

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

5-chloro-N-(cyclopropylmethyl)-N-ethyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80617843) has the molecular formula C9H12ClN3OS and a molecular weight of 245.73 g/mol. Its IUPAC name is 5-chloro-N-(cyclopropylmethyl)-N-ethyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(cyclopropylmethyl)-N-ethyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID80617843
Molecular FormulaC9H12ClN3OS
Molecular Weight245.73 g/mol
Exact Mass245.04
IUPAC Name5-chloro-N-(cyclopropylmethyl)-N-ethyl-1,3,4-thiadiazole-2-carboxamide
SMILESCCN(CC1CC1)C(=O)c1nnc(Cl)s1
InChIInChI=1S/C9H12ClN3OS/c1-2-13(5-6-3-4-6)8(14)7-11-12-9(10)15-7/h6H,2-5H2,1H3
InChIKeyCYYOJNVMYXCAFU-UHFFFAOYSA-N
XLogP2.06
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.73
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(cyclopropylmethyl)-N-ethyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-(cyclopropylmethyl)-N-ethyl-1,3,4-thiadiazole-2-carboxamide (CID 80617843) is 5-chloro-N-(cyclopropylmethyl)-N-ethyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(cyclopropylmethyl)-N-ethyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-(cyclopropylmethyl)-N-ethyl-1,3,4-thiadiazole-2-carboxamide is CCN(CC1CC1)C(=O)c1nnc(Cl)s1.
What is the InChIKey of 5-chloro-N-(cyclopropylmethyl)-N-ethyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is CYYOJNVMYXCAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3OS/c1-2-13(5-6-3-4-6)8(14)7-11-12-9(10)15-7/h6H,2-5H2,1H3.
What are the key properties of 5-chloro-N-(cyclopropylmethyl)-N-ethyl-1,3,4-thiadiazole-2-carboxamide?
5-chloro-N-(cyclopropylmethyl)-N-ethyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 245.73 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(cyclopropylmethyl)-N-ethyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80617843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).