3,4-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

C14H15N3OS2 — CID 8697604

IUPAC3,4-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESC=CCSc1nnc(NC(=O)c2ccc(C)c(C)c2)s1
InChIInChI=1S/C14H15N3OS2/c1-4-7-19-14-17-16-13(20-14)15-12(18)11-6-5-9(2)10(3)8-11/h4-6,8H,1,7H2,2-3H3,(H,15,16,18)
InChIKeyBQOSBFPQWUINOA-UHFFFAOYSA-N
MW305.43 g/mol
LogP3.69
Rot. Bonds5

About 3,4-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide

3,4-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 8697604) has the molecular formula C14H15N3OS2 and a molecular weight of 305.43 g/mol. Its IUPAC name is 3,4-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3,4-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID8697604
Molecular FormulaC14H15N3OS2
Molecular Weight305.43 g/mol
Exact Mass305.07
IUPAC Name3,4-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESC=CCSc1nnc(NC(=O)c2ccc(C)c(C)c2)s1
InChIInChI=1S/C14H15N3OS2/c1-4-7-19-14-17-16-13(20-14)15-12(18)11-6-5-9(2)10(3)8-11/h4-6,8H,1,7H2,2-3H3,(H,15,16,18)
InChIKeyBQOSBFPQWUINOA-UHFFFAOYSA-N
XLogP3.69
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

3-[(3,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100693594
3-methyl-4-nitro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 8003929
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3,4-dimethylbenzamide
CID 2885797
4-tert-butyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 44791738
3-[(2,4-dimethylphenyl)sulfamoyl]-4-methyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 100500869
N-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide
CID 44957849
methyl 4-[[5-[(3,4-dimethylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 7944071
3-cyano-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 8697306
N-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide
CID 4108112
N-[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethylbenzamide
CID 44957852
3,4-dimethyl-N-[5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3319569
5-bromo-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 18075092

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3,4-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide (CID 8697604) is 3,4-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 3,4-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3,4-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is C=CCSc1nnc(NC(=O)c2ccc(C)c(C)c2)s1.
What is the InChIKey of 3,4-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is BQOSBFPQWUINOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS2/c1-4-7-19-14-17-16-13(20-14)15-12(18)11-6-5-9(2)10(3)8-11/h4-6,8H,1,7H2,2-3H3,(H,15,16,18).
What are the key properties of 3,4-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide?
3,4-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 305.43 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 8697604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).