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

C16H13N3OS3 — CID 2448121

IUPACN-phenyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nn(-c2ccccc2)c(=S)s1)Nc1ccccc1
InChIInChI=1S/C16H13N3OS3/c20-14(17-12-7-3-1-4-8-12)11-22-15-18-19(16(21)23-15)13-9-5-2-6-10-13/h1-10H,11H2,(H,17,20)
InChIKeyZHAUXWMQPIYKGH-UHFFFAOYSA-N
MW359.50 g/mol
LogP4.39
Rot. Bonds5

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

N-phenyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 2448121) has the molecular formula C16H13N3OS3 and a molecular weight of 359.50 g/mol. Its IUPAC name is N-phenyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-phenyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
PubChem CID2448121
Molecular FormulaC16H13N3OS3
Molecular Weight359.50 g/mol
Exact Mass359.02
IUPAC NameN-phenyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nn(-c2ccccc2)c(=S)s1)Nc1ccccc1
InChIInChI=1S/C16H13N3OS3/c20-14(17-12-7-3-1-4-8-12)11-22-15-18-19(16(21)23-15)13-9-5-2-6-10-13/h1-10H,11H2,(H,17,20)
InChIKeyZHAUXWMQPIYKGH-UHFFFAOYSA-N
XLogP4.39
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 54.39
H-Bond Donors ≤ 51
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 N-phenyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-phenyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 2448121) is N-phenyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-phenyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-phenyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is O=C(CSc1nn(-c2ccccc2)c(=S)s1)Nc1ccccc1.
What is the InChIKey of N-phenyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The InChIKey is ZHAUXWMQPIYKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3OS3/c20-14(17-12-7-3-1-4-8-12)11-22-15-18-19(16(21)23-15)13-9-5-2-6-10-13/h1-10H,11H2,(H,17,20).
What are the key properties of N-phenyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
N-phenyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 359.50 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 2448121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).