5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide

C12H12ClN3OS2 — CID 80625192

IUPAC5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCSc1ccc(C(C)NC(=O)c2nnc(Cl)s2)cc1
InChIInChI=1S/C12H12ClN3OS2/c1-7(8-3-5-9(18-2)6-4-8)14-10(17)11-15-16-12(13)19-11/h3-7H,1-2H3,(H,14,17)
InChIKeyPOGMAXLRGNFGPA-UHFFFAOYSA-N
MW313.84 g/mol
LogP3.40
Rot. Bonds4

About 5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide

5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80625192) has the molecular formula C12H12ClN3OS2 and a molecular weight of 313.84 g/mol. Its IUPAC name is 5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID80625192
Molecular FormulaC12H12ClN3OS2
Molecular Weight313.84 g/mol
Exact Mass313.01
IUPAC Name5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCSc1ccc(C(C)NC(=O)c2nnc(Cl)s2)cc1
InChIInChI=1S/C12H12ClN3OS2/c1-7(8-3-5-9(18-2)6-4-8)14-10(17)11-15-16-12(13)19-11/h3-7H,1-2H3,(H,14,17)
InChIKeyPOGMAXLRGNFGPA-UHFFFAOYSA-N
XLogP3.40
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.84
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[4-(carbamoylamino)phenyl]ethyl]-5-chloro-1,3,4-thiadiazole-2-carboxamide
CID 80617996
5-chloro-N-[1-(4-sulfamoylphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide
CID 80618162
4-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
CID 43874065
5-chloro-N-[1-(2,6-difluorophenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide
CID 80625249
3-bromo-5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
CID 107951925
5-chloro-N-[1-(3-methoxyphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide
CID 80625167
4,5-dibromo-N-[1-(4-methylsulfanylphenyl)ethyl]thiophene-2-carboxamide
CID 80536523
N-[1-(4-methylsulfanylphenyl)ethyl]pyridine-4-carboxamide
CID 42959631
5-chloro-N-[1-(2,5-dimethylphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide
CID 80626107
3,5-dibromo-N-[1-(4-methylsulfanylphenyl)ethyl]benzamide
CID 107980230
2-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]propanamide
CID 43698352
5-chloro-N-(1-naphthalen-1-ylethyl)-1,3,4-thiadiazole-2-carboxamide
CID 80617813

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide (CID 80625192) is 5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide is CSc1ccc(C(C)NC(=O)c2nnc(Cl)s2)cc1.
What is the InChIKey of 5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is POGMAXLRGNFGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3OS2/c1-7(8-3-5-9(18-2)6-4-8)14-10(17)11-15-16-12(13)19-11/h3-7H,1-2H3,(H,14,17).
What are the key properties of 5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide?
5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 313.84 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80625192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).