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

C12H13N3OS2 — CID 167842366

IUPACN-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1-prop-2-ynylcyclopropane-1-carboxamide
SMILESC#CCC1(C(=O)Nc2nnc(SCC=C)s2)CC1
InChIInChI=1S/C12H13N3OS2/c1-3-5-12(6-7-12)9(16)13-10-14-15-11(18-10)17-8-4-2/h1,4H,2,5-8H2,(H,13,14,16)
InChIKeyLNAZDWFVJFRAHE-UHFFFAOYSA-N
MW279.39 g/mol
LogP2.56
Rot. Bonds6

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

N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1-prop-2-ynylcyclopropane-1-carboxamide (PubChem CID 167842366) has the molecular formula C12H13N3OS2 and a molecular weight of 279.39 g/mol. Its IUPAC name is N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1-prop-2-ynylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1-prop-2-ynylcyclopropane-1-carboxamide
PubChem CID167842366
Molecular FormulaC12H13N3OS2
Molecular Weight279.39 g/mol
Exact Mass279.05
IUPAC NameN-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1-prop-2-ynylcyclopropane-1-carboxamide
SMILESC#CCC1(C(=O)Nc2nnc(SCC=C)s2)CC1
InChIInChI=1S/C12H13N3OS2/c1-3-5-12(6-7-12)9(16)13-10-14-15-11(18-10)17-8-4-2/h1,4H,2,5-8H2,(H,13,14,16)
InChIKeyLNAZDWFVJFRAHE-UHFFFAOYSA-N
XLogP2.56
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 52.56
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'}, {'alert_name': 'triple_bond', '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
2,2-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclobutane-1-carboxamide
CID 167808635
N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)oxetane-2-carboxamide
CID 167891853
cis-(1S,2R)-2-methyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide
CID 41411722
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
(2E,4E)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)hexa-2,4-dienamide
CID 18282914
2-(2,3,4,5,6-pentafluorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 24555010
2-(2-chlorophenyl)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 8697316
4-tert-butyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)benzamide
CID 44791738
1-(4-bromophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 155528394
1-(4-fluorophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 7385218

Frequently Asked Questions

What is the IUPAC name of N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1-prop-2-ynylcyclopropane-1-carboxamide?
The IUPAC name of N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1-prop-2-ynylcyclopropane-1-carboxamide (CID 167842366) is N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1-prop-2-ynylcyclopropane-1-carboxamide.
What is the SMILES notation for N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1-prop-2-ynylcyclopropane-1-carboxamide?
The canonical SMILES for N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1-prop-2-ynylcyclopropane-1-carboxamide is C#CCC1(C(=O)Nc2nnc(SCC=C)s2)CC1.
What is the InChIKey of N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1-prop-2-ynylcyclopropane-1-carboxamide?
The InChIKey is LNAZDWFVJFRAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS2/c1-3-5-12(6-7-12)9(16)13-10-14-15-11(18-10)17-8-4-2/h1,4H,2,5-8H2,(H,13,14,16).
What are the key properties of N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1-prop-2-ynylcyclopropane-1-carboxamide?
N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1-prop-2-ynylcyclopropane-1-carboxamide has a molecular weight of 279.39 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1-prop-2-ynylcyclopropane-1-carboxamide is sourced from PubChem (CID 167842366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).