4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-methyl-N-(4-methylphenyl)benzamide

C24H21N3OS3 — CID 52851151

IUPAC4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-methyl-N-(4-methylphenyl)benzamide
SMILESCc1ccc(N(C)C(=O)c2ccc(-n3nc(SCc4ccccc4)sc3=S)cc2)cc1
InChIInChI=1S/C24H21N3OS3/c1-17-8-12-20(13-9-17)26(2)22(28)19-10-14-21(15-11-19)27-24(29)31-23(25-27)30-16-18-6-4-3-5-7-18/h3-15H,16H2,1-2H3
InChIKeyXDQPYYADVORTPG-UHFFFAOYSA-N
MW463.65 g/mol
LogP6.54
Rot. Bonds6

About 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-methyl-N-(4-methylphenyl)benzamide

4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-methyl-N-(4-methylphenyl)benzamide (PubChem CID 52851151) has the molecular formula C24H21N3OS3 and a molecular weight of 463.65 g/mol. Its IUPAC name is 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-methyl-N-(4-methylphenyl)benzamide.

Molecular Properties

Compound Name4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-methyl-N-(4-methylphenyl)benzamide
PubChem CID52851151
Molecular FormulaC24H21N3OS3
Molecular Weight463.65 g/mol
Exact Mass463.08
IUPAC Name4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-methyl-N-(4-methylphenyl)benzamide
SMILESCc1ccc(N(C)C(=O)c2ccc(-n3nc(SCc4ccccc4)sc3=S)cc2)cc1
InChIInChI=1S/C24H21N3OS3/c1-17-8-12-20(13-9-17)26(2)22(28)19-10-14-21(15-11-19)27-24(29)31-23(25-27)30-16-18-6-4-3-5-7-18/h3-15H,16H2,1-2H3
InChIKeyXDQPYYADVORTPG-UHFFFAOYSA-N
XLogP6.54
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.65
LogP ≤ 56.54
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 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-methyl-N-(4-methylphenyl)benzamide?
The IUPAC name of 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-methyl-N-(4-methylphenyl)benzamide (CID 52851151) is 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-methyl-N-(4-methylphenyl)benzamide.
What is the SMILES notation for 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-methyl-N-(4-methylphenyl)benzamide?
The canonical SMILES for 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-methyl-N-(4-methylphenyl)benzamide is Cc1ccc(N(C)C(=O)c2ccc(-n3nc(SCc4ccccc4)sc3=S)cc2)cc1.
What is the InChIKey of 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-methyl-N-(4-methylphenyl)benzamide?
The InChIKey is XDQPYYADVORTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3OS3/c1-17-8-12-20(13-9-17)26(2)22(28)19-10-14-21(15-11-19)27-24(29)31-23(25-27)30-16-18-6-4-3-5-7-18/h3-15H,16H2,1-2H3.
What are the key properties of 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-methyl-N-(4-methylphenyl)benzamide?
4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-methyl-N-(4-methylphenyl)benzamide has a molecular weight of 463.65 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-benzylsulfanyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)-N-methyl-N-(4-methylphenyl)benzamide is sourced from PubChem (CID 52851151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).