3-[5-(4,5-dimethyl-2-sulfanylidene-1,3-thiazol-3-yl)-2,3,4-trimethylphenyl]-4,5-dimethyl-1,3-thiazole-2-thione

C19H22N2S4 — CID 10669097

IUPAC3-[5-(4,5-dimethyl-2-sulfanylidene-1,3-thiazol-3-yl)-2,3,4-trimethylphenyl]-4,5-dimethyl-1,3-thiazole-2-thione
SMILESCc1sc(=S)n(-c2cc(-n3c(C)c(C)sc3=S)c(C)c(C)c2C)c1C
InChIInChI=1S/C19H22N2S4/c1-9-10(2)16(20-12(4)14(6)24-18(20)22)8-17(11(9)3)21-13(5)15(7)25-19(21)23/h8H,1-7H3
InChIKeyXWKGQWODHKKPND-UHFFFAOYSA-N
MW406.67 g/mol
LogP7.01
Rot. Bonds2

About 3-[5-(4,5-dimethyl-2-sulfanylidene-1,3-thiazol-3-yl)-2,3,4-trimethylphenyl]-4,5-dimethyl-1,3-thiazole-2-thione

3-[5-(4,5-dimethyl-2-sulfanylidene-1,3-thiazol-3-yl)-2,3,4-trimethylphenyl]-4,5-dimethyl-1,3-thiazole-2-thione (PubChem CID 10669097) has the molecular formula C19H22N2S4 and a molecular weight of 406.67 g/mol. Its IUPAC name is 3-[5-(4,5-dimethyl-2-sulfanylidene-1,3-thiazol-3-yl)-2,3,4-trimethylphenyl]-4,5-dimethyl-1,3-thiazole-2-thione.

Molecular Properties

Compound Name3-[5-(4,5-dimethyl-2-sulfanylidene-1,3-thiazol-3-yl)-2,3,4-trimethylphenyl]-4,5-dimethyl-1,3-thiazole-2-thione
PubChem CID10669097
Molecular FormulaC19H22N2S4
Molecular Weight406.67 g/mol
Exact Mass406.07
IUPAC Name3-[5-(4,5-dimethyl-2-sulfanylidene-1,3-thiazol-3-yl)-2,3,4-trimethylphenyl]-4,5-dimethyl-1,3-thiazole-2-thione
SMILESCc1sc(=S)n(-c2cc(-n3c(C)c(C)sc3=S)c(C)c(C)c2C)c1C
InChIInChI=1S/C19H22N2S4/c1-9-10(2)16(20-12(4)14(6)24-18(20)22)8-17(11(9)3)21-13(5)15(7)25-19(21)23/h8H,1-7H3
InChIKeyXWKGQWODHKKPND-UHFFFAOYSA-N
XLogP7.01
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.67
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4,5-dimethyl-2-sulfanylidene-1,3-thiazol-3-yl)-2,3,4-trimethylphenyl]-4,5-dimethyl-1,3-thiazole-2-thione?
The IUPAC name of 3-[5-(4,5-dimethyl-2-sulfanylidene-1,3-thiazol-3-yl)-2,3,4-trimethylphenyl]-4,5-dimethyl-1,3-thiazole-2-thione (CID 10669097) is 3-[5-(4,5-dimethyl-2-sulfanylidene-1,3-thiazol-3-yl)-2,3,4-trimethylphenyl]-4,5-dimethyl-1,3-thiazole-2-thione.
What is the SMILES notation for 3-[5-(4,5-dimethyl-2-sulfanylidene-1,3-thiazol-3-yl)-2,3,4-trimethylphenyl]-4,5-dimethyl-1,3-thiazole-2-thione?
The canonical SMILES for 3-[5-(4,5-dimethyl-2-sulfanylidene-1,3-thiazol-3-yl)-2,3,4-trimethylphenyl]-4,5-dimethyl-1,3-thiazole-2-thione is Cc1sc(=S)n(-c2cc(-n3c(C)c(C)sc3=S)c(C)c(C)c2C)c1C.
What is the InChIKey of 3-[5-(4,5-dimethyl-2-sulfanylidene-1,3-thiazol-3-yl)-2,3,4-trimethylphenyl]-4,5-dimethyl-1,3-thiazole-2-thione?
The InChIKey is XWKGQWODHKKPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2S4/c1-9-10(2)16(20-12(4)14(6)24-18(20)22)8-17(11(9)3)21-13(5)15(7)25-19(21)23/h8H,1-7H3.
What are the key properties of 3-[5-(4,5-dimethyl-2-sulfanylidene-1,3-thiazol-3-yl)-2,3,4-trimethylphenyl]-4,5-dimethyl-1,3-thiazole-2-thione?
3-[5-(4,5-dimethyl-2-sulfanylidene-1,3-thiazol-3-yl)-2,3,4-trimethylphenyl]-4,5-dimethyl-1,3-thiazole-2-thione has a molecular weight of 406.67 g/mol, XLogP of 7.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4,5-dimethyl-2-sulfanylidene-1,3-thiazol-3-yl)-2,3,4-trimethylphenyl]-4,5-dimethyl-1,3-thiazole-2-thione is sourced from PubChem (CID 10669097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).