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

C17H18N2S4 — CID 639545

IUPAC3-[3-(4,5-dimethyl-2-sulfanylidene-1,3-thiazol-3-yl)-2-methylphenyl]-4,5-dimethyl-1,3-thiazole-2-thione
SMILESCc1sc(=S)n(-c2cccc(-n3c(C)c(C)sc3=S)c2C)c1C
InChIInChI=1S/C17H18N2S4/c1-9-14(18-10(2)12(4)22-16(18)20)7-6-8-15(9)19-11(3)13(5)23-17(19)21/h6-8H,1-5H3
InChIKeyWTAKSWUFBHCKCG-UHFFFAOYSA-N
MW378.61 g/mol
LogP6.39
Rot. Bonds2

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

3-[3-(4,5-dimethyl-2-sulfanylidene-1,3-thiazol-3-yl)-2-methylphenyl]-4,5-dimethyl-1,3-thiazole-2-thione (PubChem CID 639545) has the molecular formula C17H18N2S4 and a molecular weight of 378.61 g/mol. Its IUPAC name is 3-[3-(4,5-dimethyl-2-sulfanylidene-1,3-thiazol-3-yl)-2-methylphenyl]-4,5-dimethyl-1,3-thiazole-2-thione.

Molecular Properties

Compound Name3-[3-(4,5-dimethyl-2-sulfanylidene-1,3-thiazol-3-yl)-2-methylphenyl]-4,5-dimethyl-1,3-thiazole-2-thione
PubChem CID639545
Molecular FormulaC17H18N2S4
Molecular Weight378.61 g/mol
Exact Mass378.04
IUPAC Name3-[3-(4,5-dimethyl-2-sulfanylidene-1,3-thiazol-3-yl)-2-methylphenyl]-4,5-dimethyl-1,3-thiazole-2-thione
SMILESCc1sc(=S)n(-c2cccc(-n3c(C)c(C)sc3=S)c2C)c1C
InChIInChI=1S/C17H18N2S4/c1-9-14(18-10(2)12(4)22-16(18)20)7-6-8-15(9)19-11(3)13(5)23-17(19)21/h6-8H,1-5H3
InChIKeyWTAKSWUFBHCKCG-UHFFFAOYSA-N
XLogP6.39
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.61
LogP ≤ 56.39
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-[3-(4,5-dimethyl-2-sulfanylidene-1,3-thiazol-3-yl)-2-methylphenyl]-4,5-dimethyl-1,3-thiazole-2-thione?
The IUPAC name of 3-[3-(4,5-dimethyl-2-sulfanylidene-1,3-thiazol-3-yl)-2-methylphenyl]-4,5-dimethyl-1,3-thiazole-2-thione (CID 639545) is 3-[3-(4,5-dimethyl-2-sulfanylidene-1,3-thiazol-3-yl)-2-methylphenyl]-4,5-dimethyl-1,3-thiazole-2-thione.
What is the SMILES notation for 3-[3-(4,5-dimethyl-2-sulfanylidene-1,3-thiazol-3-yl)-2-methylphenyl]-4,5-dimethyl-1,3-thiazole-2-thione?
The canonical SMILES for 3-[3-(4,5-dimethyl-2-sulfanylidene-1,3-thiazol-3-yl)-2-methylphenyl]-4,5-dimethyl-1,3-thiazole-2-thione is Cc1sc(=S)n(-c2cccc(-n3c(C)c(C)sc3=S)c2C)c1C.
What is the InChIKey of 3-[3-(4,5-dimethyl-2-sulfanylidene-1,3-thiazol-3-yl)-2-methylphenyl]-4,5-dimethyl-1,3-thiazole-2-thione?
The InChIKey is WTAKSWUFBHCKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2S4/c1-9-14(18-10(2)12(4)22-16(18)20)7-6-8-15(9)19-11(3)13(5)23-17(19)21/h6-8H,1-5H3.
What are the key properties of 3-[3-(4,5-dimethyl-2-sulfanylidene-1,3-thiazol-3-yl)-2-methylphenyl]-4,5-dimethyl-1,3-thiazole-2-thione?
3-[3-(4,5-dimethyl-2-sulfanylidene-1,3-thiazol-3-yl)-2-methylphenyl]-4,5-dimethyl-1,3-thiazole-2-thione has a molecular weight of 378.61 g/mol, XLogP of 6.39, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4,5-dimethyl-2-sulfanylidene-1,3-thiazol-3-yl)-2-methylphenyl]-4,5-dimethyl-1,3-thiazole-2-thione is sourced from PubChem (CID 639545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).