5-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione

C12H13N3O3S2 — CID 122172774

IUPAC5-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
SMILESCOc1cc(OC)c(/C=N/c2n[nH]c(=S)s2)c(OC)c1
InChIInChI=1S/C12H13N3O3S2/c1-16-7-4-9(17-2)8(10(5-7)18-3)6-13-11-14-15-12(19)20-11/h4-6H,1-3H3,(H,15,19)/b13-6+
InChIKeyQQQQAQAWZQIRAK-AWNIVKPZSA-N
MW311.39 g/mol
LogP2.98
Rot. Bonds5

About 5-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione

5-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 122172774) has the molecular formula C12H13N3O3S2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 5-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
PubChem CID122172774
Molecular FormulaC12H13N3O3S2
Molecular Weight311.39 g/mol
Exact Mass311.04
IUPAC Name5-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
SMILESCOc1cc(OC)c(/C=N/c2n[nH]c(=S)s2)c(OC)c1
InChIInChI=1S/C12H13N3O3S2/c1-16-7-4-9(17-2)8(10(5-7)18-3)6-13-11-14-15-12(19)20-11/h4-6H,1-3H3,(H,15,19)/b13-6+
InChIKeyQQQQAQAWZQIRAK-AWNIVKPZSA-N
XLogP2.98
TPSA68.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione (CID 122172774) is 5-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione is COc1cc(OC)c(/C=N/c2n[nH]c(=S)s2)c(OC)c1.
What is the InChIKey of 5-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is QQQQAQAWZQIRAK-AWNIVKPZSA-N. The full InChI is InChI=1S/C12H13N3O3S2/c1-16-7-4-9(17-2)8(10(5-7)18-3)6-13-11-14-15-12(19)20-11/h4-6H,1-3H3,(H,15,19)/b13-6+.
What are the key properties of 5-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
5-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 311.39 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 122172774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).