5-[(E)-(3,5-dimethoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione

C11H11N3O2S2 — CID 122172770

IUPAC5-[(E)-(3,5-dimethoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
SMILESCOc1cc(/C=N/c2n[nH]c(=S)s2)cc(OC)c1
InChIInChI=1S/C11H11N3O2S2/c1-15-8-3-7(4-9(5-8)16-2)6-12-10-13-14-11(17)18-10/h3-6H,1-2H3,(H,14,17)/b12-6+
InChIKeyJOWMXIKOZHWRQZ-WUXMJOGZSA-N
MW281.36 g/mol
LogP2.97
Rot. Bonds4

About 5-[(E)-(3,5-dimethoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione

5-[(E)-(3,5-dimethoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 122172770) has the molecular formula C11H11N3O2S2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 5-[(E)-(3,5-dimethoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(E)-(3,5-dimethoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
PubChem CID122172770
Molecular FormulaC11H11N3O2S2
Molecular Weight281.36 g/mol
Exact Mass281.03
IUPAC Name5-[(E)-(3,5-dimethoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
SMILESCOc1cc(/C=N/c2n[nH]c(=S)s2)cc(OC)c1
InChIInChI=1S/C11H11N3O2S2/c1-15-8-3-7(4-9(5-8)16-2)6-12-10-13-14-11(17)18-10/h3-6H,1-2H3,(H,14,17)/b12-6+
InChIKeyJOWMXIKOZHWRQZ-WUXMJOGZSA-N
XLogP2.97
TPSA59.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-((2-Methoxybenzylidene)amino)-5-mercapto-1,3,4-thiadiazole (10)
CID 122172769
2-((2,4,6-Trimethoxybenzylidene)amino)-5-mercapto-1,3,4-thiadiazole (16)
CID 122172774
4-(((5-Mercapto-1,3,4-thiadiazol-2-yl)imino)methyl)-2,6-dimethoxyphenol (15)
CID 137138792
{[(3,4,5-Trimethoxyphenyl)methylidene]amino}thiourea
CID 6861395
1-[(Z)-(3-methoxyphenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
CID 71655801
5-[(E)-(4-methoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
CID 15483757
1-[(E)-(3-methoxyphenyl)methylideneamino]-3-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)urea
CID 44435845
2,6-Dimethoxybenzaldehyde thiocarbamoylhydrazone
CID 9603208
{[(1E)-2-(2,4-dimethoxyphenyl)-1-azavinyl]amino}aminomethane-1-thione
CID 7695076
2-[(E)-(3,5-dimethoxyphenyl)methylideneamino]-1-hydroxyguanidine
CID 11413724
5-(4-Methoxybenzylideneamino)-1,3,4-thiadiazole-2(3h)-thione
CID 3763491
5-(3,5-Dimethoxyphenyl)-1,3,4-oxadiazole-2-thiol
CID 2117529

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-(3,5-dimethoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(E)-(3,5-dimethoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione (CID 122172770) is 5-[(E)-(3,5-dimethoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(E)-(3,5-dimethoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(E)-(3,5-dimethoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione is COc1cc(/C=N/c2n[nH]c(=S)s2)cc(OC)c1.
What is the InChIKey of 5-[(E)-(3,5-dimethoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is JOWMXIKOZHWRQZ-WUXMJOGZSA-N. The full InChI is InChI=1S/C11H11N3O2S2/c1-15-8-3-7(4-9(5-8)16-2)6-12-10-13-14-11(17)18-10/h3-6H,1-2H3,(H,14,17)/b12-6+.
What are the key properties of 5-[(E)-(3,5-dimethoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
5-[(E)-(3,5-dimethoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 281.36 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-(3,5-dimethoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 122172770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).