2-methyl-N-[5-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide

C11H14N6O3S4 — CID 100585073

IUPAC2-methyl-N-[5-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESC=CCSc1nnc(NS(=O)(=O)c2nnc(NC(=O)C(C)C)s2)s1
InChIInChI=1S/C11H14N6O3S4/c1-4-5-21-10-15-14-9(22-10)17-24(19,20)11-16-13-8(23-11)12-7(18)6(2)3/h4,6H,1,5H2,2-3H3,(H,14,17)(H,12,13,18)
InChIKeyUGFCXHVTVGYNNH-UHFFFAOYSA-N
MW406.54 g/mol
LogP2.06
Rot. Bonds8

About 2-methyl-N-[5-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide

2-methyl-N-[5-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 100585073) has the molecular formula C11H14N6O3S4 and a molecular weight of 406.54 g/mol. Its IUPAC name is 2-methyl-N-[5-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[5-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID100585073
Molecular FormulaC11H14N6O3S4
Molecular Weight406.54 g/mol
Exact Mass406.00
IUPAC Name2-methyl-N-[5-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESC=CCSc1nnc(NS(=O)(=O)c2nnc(NC(=O)C(C)C)s2)s1
InChIInChI=1S/C11H14N6O3S4/c1-4-5-21-10-15-14-9(22-10)17-24(19,20)11-16-13-8(23-11)12-7(18)6(2)3/h4,6H,1,5H2,2-3H3,(H,14,17)(H,12,13,18)
InChIKeyUGFCXHVTVGYNNH-UHFFFAOYSA-N
XLogP2.06
TPSA126.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.54
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

2-(4-methylphenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133202307
(3R)-3-phenyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)butanamide
CID 8003941
2-(3-chloro-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133202551
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133261820
(2S)-2-(4-fluorophenoxy)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 92507886
(2S)-2-(3-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100727906
(2R)-2-(3-methyl-N-methylsulfonylanilino)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 100727893
3,5-dimethyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-1,2-oxazole-4-sulfonamide
CID 100761214
cis-(1S,2R)-2-methyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)cyclopropane-1-carboxamide
CID 41411722
(2S)-2-(4-nitrophenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 40855546
(2R)-2-(4-nitrophenyl)sulfanyl-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 40855547
(2E,4E)-N-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)hexa-2,4-dienamide
CID 18282914

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[5-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 2-methyl-N-[5-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide (CID 100585073) is 2-methyl-N-[5-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 2-methyl-N-[5-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 2-methyl-N-[5-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide is C=CCSc1nnc(NS(=O)(=O)c2nnc(NC(=O)C(C)C)s2)s1.
What is the InChIKey of 2-methyl-N-[5-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is UGFCXHVTVGYNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O3S4/c1-4-5-21-10-15-14-9(22-10)17-24(19,20)11-16-13-8(23-11)12-7(18)6(2)3/h4,6H,1,5H2,2-3H3,(H,14,17)(H,12,13,18).
What are the key properties of 2-methyl-N-[5-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
2-methyl-N-[5-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 406.54 g/mol, XLogP of 2.06, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[5-[(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 100585073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).