4-propan-2-yl-N-(1,3,4-thiadiazol-2-yl)benzamide

C12H13N3OS — CID 848586

IUPAC4-propan-2-yl-N-(1,3,4-thiadiazol-2-yl)benzamide
SMILESCC(C)c1ccc(C(=O)Nc2nncs2)cc1
InChIInChI=1S/C12H13N3OS/c1-8(2)9-3-5-10(6-4-9)11(16)14-12-15-13-7-17-12/h3-8H,1-2H3,(H,14,15,16)
InChIKeyKDTIUDNOXAQCSP-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.91
Rot. Bonds3

About 4-propan-2-yl-N-(1,3,4-thiadiazol-2-yl)benzamide

4-propan-2-yl-N-(1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 848586) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 4-propan-2-yl-N-(1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-propan-2-yl-N-(1,3,4-thiadiazol-2-yl)benzamide
PubChem CID848586
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name4-propan-2-yl-N-(1,3,4-thiadiazol-2-yl)benzamide
SMILESCC(C)c1ccc(C(=O)Nc2nncs2)cc1
InChIInChI=1S/C12H13N3OS/c1-8(2)9-3-5-10(6-4-9)11(16)14-12-15-13-7-17-12/h3-8H,1-2H3,(H,14,15,16)
InChIKeyKDTIUDNOXAQCSP-UHFFFAOYSA-N
XLogP2.91
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 676913
N-[(2-methyltetrazol-5-yl)carbamothioyl]benzamide
CID 953455
N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 803498
N-(5-(isopropylthio)-1,3,4-thiadiazol-2-yl)-2-methylbenzamide
CID 7095467
(E)-3-(4-propan-2-ylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 898906
4-tert-butyl-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide
CID 11588141
N-(1,3,4-Thiadiazol-2-yl)benzamide
CID 569548
2-phenyl-N-(1,3,4-thiadiazol-2-yl)acetamide
CID 821620
4-tert-Butyl-N-(2-methyl-2H-tetrazol-5-yl)-benzamide
CID 645076
4-methyl-N-(2-methyl-5-tetrazolyl)benzamide
CID 653643
N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 871615
1-phenyl-N-(1,3,4-thiadiazol-2-yl)cyclopentane-1-carboxamide
CID 976753

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-N-(1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-propan-2-yl-N-(1,3,4-thiadiazol-2-yl)benzamide (CID 848586) is 4-propan-2-yl-N-(1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-propan-2-yl-N-(1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-propan-2-yl-N-(1,3,4-thiadiazol-2-yl)benzamide is CC(C)c1ccc(C(=O)Nc2nncs2)cc1.
What is the InChIKey of 4-propan-2-yl-N-(1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is KDTIUDNOXAQCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-8(2)9-3-5-10(6-4-9)11(16)14-12-15-13-7-17-12/h3-8H,1-2H3,(H,14,15,16).
What are the key properties of 4-propan-2-yl-N-(1,3,4-thiadiazol-2-yl)benzamide?
4-propan-2-yl-N-(1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 247.32 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-N-(1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 848586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).