N-[(4-methylphenyl)methyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

C18H17N3OS3 — CID 7405546

IUPACN-[(4-methylphenyl)methyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2nn(-c3ccccc3)c(=S)s2)cc1
InChIInChI=1S/C18H17N3OS3/c1-13-7-9-14(10-8-13)11-19-16(22)12-24-17-20-21(18(23)25-17)15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,19,22)
InChIKeyBWZCKUWXKZGVTD-UHFFFAOYSA-N
MW387.56 g/mol
LogP4.38
Rot. Bonds6

About N-[(4-methylphenyl)methyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide

N-[(4-methylphenyl)methyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 7405546) has the molecular formula C18H17N3OS3 and a molecular weight of 387.56 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
PubChem CID7405546
Molecular FormulaC18H17N3OS3
Molecular Weight387.56 g/mol
Exact Mass387.05
IUPAC NameN-[(4-methylphenyl)methyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2nn(-c3ccccc3)c(=S)s2)cc1
InChIInChI=1S/C18H17N3OS3/c1-13-7-9-14(10-8-13)11-19-16(22)12-24-17-20-21(18(23)25-17)15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,19,22)
InChIKeyBWZCKUWXKZGVTD-UHFFFAOYSA-N
XLogP4.38
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.56
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]acetamide
CID 4667128
N-[(4-chlorophenyl)methyl]-2-[[4-(4-chlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4648692
N-benzyl-2-[[4-(3,4-dichlorophenyl)-5-sulfanylidene-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 5020707
5-[(4-methylphenyl)methylsulfanyl]-3-phenyl-1,3,4-thiadiazole-2-thione
CID 7994248
N-naphthalen-1-yl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 5234171
N-(2-phenoxyethyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 8522744
N-[(1R)-1-(4-ethylphenyl)ethyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7994176
2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-N-pyrimidin-2-ylacetamide
CID 2437951
N-(2-fluorophenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7994475
2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(prop-2-enylcarbamoyl)acetamide
CID 7420003
methyl 4-[[2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 39922153
N-(3-acetylphenyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 7994431

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 7405546) is N-[(4-methylphenyl)methyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is Cc1ccc(CNC(=O)CSc2nn(-c3ccccc3)c(=S)s2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The InChIKey is BWZCKUWXKZGVTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS3/c1-13-7-9-14(10-8-13)11-19-16(22)12-24-17-20-21(18(23)25-17)15-5-3-2-4-6-15/h2-10H,11-12H2,1H3,(H,19,22).
What are the key properties of N-[(4-methylphenyl)methyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
N-[(4-methylphenyl)methyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 387.56 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 7405546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).