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

C14H21N3OS2 — CID 167756377

IUPAC4,4-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide
SMILESC=CCSc1nnc(NC(=O)C2CCC(C)(C)CC2)s1
InChIInChI=1S/C14H21N3OS2/c1-4-9-19-13-17-16-12(20-13)15-11(18)10-5-7-14(2,3)8-6-10/h4,10H,1,5-9H2,2-3H3,(H,15,16,18)
InChIKeyJSUXBZJWDMELIE-UHFFFAOYSA-N
MW311.48 g/mol
LogP3.97
Rot. Bonds5

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

4,4-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide (PubChem CID 167756377) has the molecular formula C14H21N3OS2 and a molecular weight of 311.48 g/mol. Its IUPAC name is 4,4-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4,4-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide
PubChem CID167756377
Molecular FormulaC14H21N3OS2
Molecular Weight311.48 g/mol
Exact Mass311.11
IUPAC Name4,4-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide
SMILESC=CCSc1nnc(NC(=O)C2CCC(C)(C)CC2)s1
InChIInChI=1S/C14H21N3OS2/c1-4-9-19-13-17-16-12(20-13)15-11(18)10-5-7-14(2,3)8-6-10/h4,10H,1,5-9H2,2-3H3,(H,15,16,18)
InChIKeyJSUXBZJWDMELIE-UHFFFAOYSA-N
XLogP3.97
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.48
LogP ≤ 53.97
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-difluoro-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide
CID 167864114
2,2-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclobutane-1-carboxamide
CID 167808635
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
N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1-prop-2-ynylcyclopropane-1-carboxamide
CID 167842366
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-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 42667055
(2E,4E)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)hexa-2,4-dienamide
CID 18282914
(2R)-2-(4-nitrophenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 40855547
(2S)-2-(4-nitrophenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 40855546
4-tert-butyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 44791738
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-propylcyclohexane-1-carboxamide
CID 4289230

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide?
The IUPAC name of 4,4-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide (CID 167756377) is 4,4-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4,4-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 4,4-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide is C=CCSc1nnc(NC(=O)C2CCC(C)(C)CC2)s1.
What is the InChIKey of 4,4-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide?
The InChIKey is JSUXBZJWDMELIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS2/c1-4-9-19-13-17-16-12(20-13)15-11(18)10-5-7-14(2,3)8-6-10/h4,10H,1,5-9H2,2-3H3,(H,15,16,18).
What are the key properties of 4,4-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide?
4,4-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide has a molecular weight of 311.48 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 167756377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).