[4,4-dimethyl-5-[(4-methylphenyl)sulfanylmethylidene]-1,3-thiazol-2-yl]sulfanylmethyl thiocyanate

C15H16N2S4 — CID 54097954

IUPAC[4,4-dimethyl-5-[(4-methylphenyl)sulfanylmethylidene]-1,3-thiazol-2-yl]sulfanylmethyl thiocyanate
SMILESCc1ccc(SC=C2SC(SCSC#N)=NC2(C)C)cc1
InChIInChI=1S/C15H16N2S4/c1-11-4-6-12(7-5-11)19-8-13-15(2,3)17-14(21-13)20-10-18-9-16/h4-8H,10H2,1-3H3
InChIKeyMYMGEYMDRSMCIK-UHFFFAOYSA-N
MW352.58 g/mol
LogP5.71
Rot. Bonds4

About [4,4-dimethyl-5-[(4-methylphenyl)sulfanylmethylidene]-1,3-thiazol-2-yl]sulfanylmethyl thiocyanate

[4,4-dimethyl-5-[(4-methylphenyl)sulfanylmethylidene]-1,3-thiazol-2-yl]sulfanylmethyl thiocyanate (PubChem CID 54097954) has the molecular formula C15H16N2S4 and a molecular weight of 352.58 g/mol. Its IUPAC name is [4,4-dimethyl-5-[(4-methylphenyl)sulfanylmethylidene]-1,3-thiazol-2-yl]sulfanylmethyl thiocyanate.

Molecular Properties

Compound Name[4,4-dimethyl-5-[(4-methylphenyl)sulfanylmethylidene]-1,3-thiazol-2-yl]sulfanylmethyl thiocyanate
PubChem CID54097954
Molecular FormulaC15H16N2S4
Molecular Weight352.58 g/mol
Exact Mass352.02
IUPAC Name[4,4-dimethyl-5-[(4-methylphenyl)sulfanylmethylidene]-1,3-thiazol-2-yl]sulfanylmethyl thiocyanate
SMILESCc1ccc(SC=C2SC(SCSC#N)=NC2(C)C)cc1
InChIInChI=1S/C15H16N2S4/c1-11-4-6-12(7-5-11)19-8-13-15(2,3)17-14(21-13)20-10-18-9-16/h4-8H,10H2,1-3H3
InChIKeyMYMGEYMDRSMCIK-UHFFFAOYSA-N
XLogP5.71
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.58
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,4-dimethyl-5-[(4-methylphenyl)sulfanylmethylidene]-1,3-thiazol-2-yl]sulfanylmethyl thiocyanate?
The IUPAC name of [4,4-dimethyl-5-[(4-methylphenyl)sulfanylmethylidene]-1,3-thiazol-2-yl]sulfanylmethyl thiocyanate (CID 54097954) is [4,4-dimethyl-5-[(4-methylphenyl)sulfanylmethylidene]-1,3-thiazol-2-yl]sulfanylmethyl thiocyanate.
What is the SMILES notation for [4,4-dimethyl-5-[(4-methylphenyl)sulfanylmethylidene]-1,3-thiazol-2-yl]sulfanylmethyl thiocyanate?
The canonical SMILES for [4,4-dimethyl-5-[(4-methylphenyl)sulfanylmethylidene]-1,3-thiazol-2-yl]sulfanylmethyl thiocyanate is Cc1ccc(SC=C2SC(SCSC#N)=NC2(C)C)cc1.
What is the InChIKey of [4,4-dimethyl-5-[(4-methylphenyl)sulfanylmethylidene]-1,3-thiazol-2-yl]sulfanylmethyl thiocyanate?
The InChIKey is MYMGEYMDRSMCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2S4/c1-11-4-6-12(7-5-11)19-8-13-15(2,3)17-14(21-13)20-10-18-9-16/h4-8H,10H2,1-3H3.
What are the key properties of [4,4-dimethyl-5-[(4-methylphenyl)sulfanylmethylidene]-1,3-thiazol-2-yl]sulfanylmethyl thiocyanate?
[4,4-dimethyl-5-[(4-methylphenyl)sulfanylmethylidene]-1,3-thiazol-2-yl]sulfanylmethyl thiocyanate has a molecular weight of 352.58 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-dimethyl-5-[(4-methylphenyl)sulfanylmethylidene]-1,3-thiazol-2-yl]sulfanylmethyl thiocyanate is sourced from PubChem (CID 54097954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).