N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)oxetane-2-carboxamide

C9H11N3O2S2 — CID 167891853

IUPACN-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)oxetane-2-carboxamide
SMILESC=CCSc1nnc(NC(=O)C2CCO2)s1
InChIInChI=1S/C9H11N3O2S2/c1-2-5-15-9-12-11-8(16-9)10-7(13)6-3-4-14-6/h2,6H,1,3-5H2,(H,10,11,13)
InChIKeyCMIMHQOHHISBDD-UHFFFAOYSA-N
MW257.34 g/mol
LogP1.54
Rot. Bonds5

About N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)oxetane-2-carboxamide

N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)oxetane-2-carboxamide (PubChem CID 167891853) has the molecular formula C9H11N3O2S2 and a molecular weight of 257.34 g/mol. Its IUPAC name is N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)oxetane-2-carboxamide.

Molecular Properties

Compound NameN-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)oxetane-2-carboxamide
PubChem CID167891853
Molecular FormulaC9H11N3O2S2
Molecular Weight257.34 g/mol
Exact Mass257.03
IUPAC NameN-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)oxetane-2-carboxamide
SMILESC=CCSc1nnc(NC(=O)C2CCO2)s1
InChIInChI=1S/C9H11N3O2S2/c1-2-5-15-9-12-11-8(16-9)10-7(13)6-3-4-14-6/h2,6H,1,3-5H2,(H,10,11,13)
InChIKeyCMIMHQOHHISBDD-UHFFFAOYSA-N
XLogP1.54
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4,4-difluoro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide
CID 167864114
4,4-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide
CID 167756377
cis-(1S,2R)-2-methyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide
CID 41411722
2,2-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclobutane-1-carboxamide
CID 167808635
N-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)oxolane-2-carboxamide
CID 52988728
N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1-prop-2-ynylcyclopropane-1-carboxamide
CID 167842366
(2R)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]oxolane-2-carboxamide
CID 41047629
trans-(1R,3R)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide
CID 2143414
2-(2,3,4,5,6-pentafluorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 24555010
(2E,4E)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)hexa-2,4-dienamide
CID 18282914
methyl 4-[[5-[[(2S)-oxolane-2-carbonyl]amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 2120394
4-tert-butyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 44791738

Frequently Asked Questions

What is the IUPAC name of N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)oxetane-2-carboxamide?
The IUPAC name of N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)oxetane-2-carboxamide (CID 167891853) is N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)oxetane-2-carboxamide.
What is the SMILES notation for N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)oxetane-2-carboxamide?
The canonical SMILES for N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)oxetane-2-carboxamide is C=CCSc1nnc(NC(=O)C2CCO2)s1.
What is the InChIKey of N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)oxetane-2-carboxamide?
The InChIKey is CMIMHQOHHISBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2S2/c1-2-5-15-9-12-11-8(16-9)10-7(13)6-3-4-14-6/h2,6H,1,3-5H2,(H,10,11,13).
What are the key properties of N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)oxetane-2-carboxamide?
N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)oxetane-2-carboxamide has a molecular weight of 257.34 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)oxetane-2-carboxamide is sourced from PubChem (CID 167891853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).