N-(3,4-dimethylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C15H18N4OS2 — CID 7798112

IUPACN-(3,4-dimethylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESC=CCNc1nnc(SCC(=O)Nc2ccc(C)c(C)c2)s1
InChIInChI=1S/C15H18N4OS2/c1-4-7-16-14-18-19-15(22-14)21-9-13(20)17-12-6-5-10(2)11(3)8-12/h4-6,8H,1,7,9H2,2-3H3,(H,16,18)(H,17,20)
InChIKeyLLADGPZRLWLXPL-UHFFFAOYSA-N
MW334.47 g/mol
LogP3.48
Rot. Bonds7

About N-(3,4-dimethylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(3,4-dimethylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 7798112) has the molecular formula C15H18N4OS2 and a molecular weight of 334.47 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID7798112
Molecular FormulaC15H18N4OS2
Molecular Weight334.47 g/mol
Exact Mass334.09
IUPAC NameN-(3,4-dimethylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESC=CCNc1nnc(SCC(=O)Nc2ccc(C)c(C)c2)s1
InChIInChI=1S/C15H18N4OS2/c1-4-7-16-14-18-19-15(22-14)21-9-13(20)17-12-6-5-10(2)11(3)8-12/h4-6,8H,1,7,9H2,2-3H3,(H,16,18)(H,17,20)
InChIKeyLLADGPZRLWLXPL-UHFFFAOYSA-N
XLogP3.48
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(2,5-dimethylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7798293
4-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 7798307
N-(3,4-dimethylphenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7969674
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7797192
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16517876
dimethyl 5-[[2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 16517781
N-[4-(cyanomethyl)phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8956965
N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16517859
4-[[2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 2584672
2-[[5-(3,4-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylsulfonylphenyl)acetamide
CID 24569937
N-[(3,4-dimethylphenyl)carbamoyl]-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9475840
2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 8603189

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 7798112) is N-(3,4-dimethylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is C=CCNc1nnc(SCC(=O)Nc2ccc(C)c(C)c2)s1.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is LLADGPZRLWLXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS2/c1-4-7-16-14-18-19-15(22-14)21-9-13(20)17-12-6-5-10(2)11(3)8-12/h4-6,8H,1,7,9H2,2-3H3,(H,16,18)(H,17,20).
What are the key properties of N-(3,4-dimethylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(3,4-dimethylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 334.47 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 7798112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).