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

C13H15N3S2 — CID 122172767

IUPAC5-[(E)-(4-tert-butylphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
SMILESCC(C)(C)c1ccc(/C=N/c2n[nH]c(=S)s2)cc1
InChIInChI=1S/C13H15N3S2/c1-13(2,3)10-6-4-9(5-7-10)8-14-11-15-16-12(17)18-11/h4-8H,1-3H3,(H,16,17)/b14-8+
InChIKeyRWXOZKCHMXJZQN-RIYZIHGNSA-N
MW277.42 g/mol
LogP4.25
Rot. Bonds2

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

5-[(E)-(4-tert-butylphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione (PubChem CID 122172767) has the molecular formula C13H15N3S2 and a molecular weight of 277.42 g/mol. Its IUPAC name is 5-[(E)-(4-tert-butylphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione.

Molecular Properties

Compound Name5-[(E)-(4-tert-butylphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
PubChem CID122172767
Molecular FormulaC13H15N3S2
Molecular Weight277.42 g/mol
Exact Mass277.07
IUPAC Name5-[(E)-(4-tert-butylphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
SMILESCC(C)(C)c1ccc(/C=N/c2n[nH]c(=S)s2)cc1
InChIInChI=1S/C13H15N3S2/c1-13(2,3)10-6-4-9(5-7-10)8-14-11-15-16-12(17)18-11/h4-8H,1-3H3,(H,16,17)/b14-8+
InChIKeyRWXOZKCHMXJZQN-RIYZIHGNSA-N
XLogP4.25
TPSA41.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.42
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-(4-tert-butylphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The IUPAC name of 5-[(E)-(4-tert-butylphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione (CID 122172767) is 5-[(E)-(4-tert-butylphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione.
What is the SMILES notation for 5-[(E)-(4-tert-butylphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The canonical SMILES for 5-[(E)-(4-tert-butylphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione is CC(C)(C)c1ccc(/C=N/c2n[nH]c(=S)s2)cc1.
What is the InChIKey of 5-[(E)-(4-tert-butylphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
The InChIKey is RWXOZKCHMXJZQN-RIYZIHGNSA-N. The full InChI is InChI=1S/C13H15N3S2/c1-13(2,3)10-6-4-9(5-7-10)8-14-11-15-16-12(17)18-11/h4-8H,1-3H3,(H,16,17)/b14-8+.
What are the key properties of 5-[(E)-(4-tert-butylphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione?
5-[(E)-(4-tert-butylphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione has a molecular weight of 277.42 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-(4-tert-butylphenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione is sourced from PubChem (CID 122172767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).