3-methyl-4-[4-[4-(3-methyl-2-sulfanylidene-1,3-thiazol-4-yl)phenyl]phenyl]-1,3-thiazole-2-thione

C20H16N2S4 — CID 71336552

IUPAC3-methyl-4-[4-[4-(3-methyl-2-sulfanylidene-1,3-thiazol-4-yl)phenyl]phenyl]-1,3-thiazole-2-thione
SMILESCn1c(-c2ccc(-c3ccc(-c4csc(=S)n4C)cc3)cc2)csc1=S
InChIInChI=1S/C20H16N2S4/c1-21-17(11-25-19(21)23)15-7-3-13(4-8-15)14-5-9-16(10-6-14)18-12-26-20(24)22(18)2/h3-12H,1-2H3
InChIKeyPYZAIWULCJWTJR-UHFFFAOYSA-N
MW412.63 g/mol
LogP6.95
Rot. Bonds3

About 3-methyl-4-[4-[4-(3-methyl-2-sulfanylidene-1,3-thiazol-4-yl)phenyl]phenyl]-1,3-thiazole-2-thione

3-methyl-4-[4-[4-(3-methyl-2-sulfanylidene-1,3-thiazol-4-yl)phenyl]phenyl]-1,3-thiazole-2-thione (PubChem CID 71336552) has the molecular formula C20H16N2S4 and a molecular weight of 412.63 g/mol. Its IUPAC name is 3-methyl-4-[4-[4-(3-methyl-2-sulfanylidene-1,3-thiazol-4-yl)phenyl]phenyl]-1,3-thiazole-2-thione.

Molecular Properties

Compound Name3-methyl-4-[4-[4-(3-methyl-2-sulfanylidene-1,3-thiazol-4-yl)phenyl]phenyl]-1,3-thiazole-2-thione
PubChem CID71336552
Molecular FormulaC20H16N2S4
Molecular Weight412.63 g/mol
Exact Mass412.02
IUPAC Name3-methyl-4-[4-[4-(3-methyl-2-sulfanylidene-1,3-thiazol-4-yl)phenyl]phenyl]-1,3-thiazole-2-thione
SMILESCn1c(-c2ccc(-c3ccc(-c4csc(=S)n4C)cc3)cc2)csc1=S
InChIInChI=1S/C20H16N2S4/c1-21-17(11-25-19(21)23)15-7-3-13(4-8-15)14-5-9-16(10-6-14)18-12-26-20(24)22(18)2/h3-12H,1-2H3
InChIKeyPYZAIWULCJWTJR-UHFFFAOYSA-N
XLogP6.95
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.63
LogP ≤ 56.95
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-methyl-4-[4-[4-(3-methyl-2-sulfanylidene-1,3-thiazol-4-yl)phenyl]phenyl]-1,3-thiazole-2-thione?
The IUPAC name of 3-methyl-4-[4-[4-(3-methyl-2-sulfanylidene-1,3-thiazol-4-yl)phenyl]phenyl]-1,3-thiazole-2-thione (CID 71336552) is 3-methyl-4-[4-[4-(3-methyl-2-sulfanylidene-1,3-thiazol-4-yl)phenyl]phenyl]-1,3-thiazole-2-thione.
What is the SMILES notation for 3-methyl-4-[4-[4-(3-methyl-2-sulfanylidene-1,3-thiazol-4-yl)phenyl]phenyl]-1,3-thiazole-2-thione?
The canonical SMILES for 3-methyl-4-[4-[4-(3-methyl-2-sulfanylidene-1,3-thiazol-4-yl)phenyl]phenyl]-1,3-thiazole-2-thione is Cn1c(-c2ccc(-c3ccc(-c4csc(=S)n4C)cc3)cc2)csc1=S.
What is the InChIKey of 3-methyl-4-[4-[4-(3-methyl-2-sulfanylidene-1,3-thiazol-4-yl)phenyl]phenyl]-1,3-thiazole-2-thione?
The InChIKey is PYZAIWULCJWTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2S4/c1-21-17(11-25-19(21)23)15-7-3-13(4-8-15)14-5-9-16(10-6-14)18-12-26-20(24)22(18)2/h3-12H,1-2H3.
What are the key properties of 3-methyl-4-[4-[4-(3-methyl-2-sulfanylidene-1,3-thiazol-4-yl)phenyl]phenyl]-1,3-thiazole-2-thione?
3-methyl-4-[4-[4-(3-methyl-2-sulfanylidene-1,3-thiazol-4-yl)phenyl]phenyl]-1,3-thiazole-2-thione has a molecular weight of 412.63 g/mol, XLogP of 6.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[4-[4-(3-methyl-2-sulfanylidene-1,3-thiazol-4-yl)phenyl]phenyl]-1,3-thiazole-2-thione is sourced from PubChem (CID 71336552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).