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

C12H17N3OS2 — CID 167808635

IUPAC2,2-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclobutane-1-carboxamide
SMILESC=CCSc1nnc(NC(=O)C2CCC2(C)C)s1
InChIInChI=1S/C12H17N3OS2/c1-4-7-17-11-15-14-10(18-11)13-9(16)8-5-6-12(8,2)3/h4,8H,1,5-7H2,2-3H3,(H,13,14,16)
InChIKeyVLZJSOIYLGBOLA-UHFFFAOYSA-N
MW283.42 g/mol
LogP3.19
Rot. Bonds5

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

2,2-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclobutane-1-carboxamide (PubChem CID 167808635) has the molecular formula C12H17N3OS2 and a molecular weight of 283.42 g/mol. Its IUPAC name is 2,2-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name2,2-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclobutane-1-carboxamide
PubChem CID167808635
Molecular FormulaC12H17N3OS2
Molecular Weight283.42 g/mol
Exact Mass283.08
IUPAC Name2,2-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclobutane-1-carboxamide
SMILESC=CCSc1nnc(NC(=O)C2CCC2(C)C)s1
InChIInChI=1S/C12H17N3OS2/c1-4-7-17-11-15-14-10(18-11)13-9(16)8-5-6-12(8,2)3/h4,8H,1,5-7H2,2-3H3,(H,13,14,16)
InChIKeyVLZJSOIYLGBOLA-UHFFFAOYSA-N
XLogP3.19
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 53.19
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

4,4-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide
CID 167756377
4,4-difluoro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide
CID 167864114
cis-(1S,2R)-2-methyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide
CID 41411722
N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)oxetane-2-carboxamide
CID 167891853
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
N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1-prop-2-ynylcyclopropane-1-carboxamide
CID 167842366
(2E,4E)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)hexa-2,4-dienamide
CID 18282914
3,4-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 8697604
2-(2-methoxyphenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 8697651
4-tert-butyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 44791738
2-(2,3,4,5,6-pentafluorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 24555010
2-(4-methylphenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133202307

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclobutane-1-carboxamide?
The IUPAC name of 2,2-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclobutane-1-carboxamide (CID 167808635) is 2,2-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclobutane-1-carboxamide.
What is the SMILES notation for 2,2-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclobutane-1-carboxamide?
The canonical SMILES for 2,2-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclobutane-1-carboxamide is C=CCSc1nnc(NC(=O)C2CCC2(C)C)s1.
What is the InChIKey of 2,2-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclobutane-1-carboxamide?
The InChIKey is VLZJSOIYLGBOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS2/c1-4-7-17-11-15-14-10(18-11)13-9(16)8-5-6-12(8,2)3/h4,8H,1,5-7H2,2-3H3,(H,13,14,16).
What are the key properties of 2,2-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclobutane-1-carboxamide?
2,2-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclobutane-1-carboxamide has a molecular weight of 283.42 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclobutane-1-carboxamide is sourced from PubChem (CID 167808635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).