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

C18H17N3OS3 — CID 2525789

IUPACN-ethyl-N-phenyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCCN(C(=O)CSc1nn(-c2ccccc2)c(=S)s1)c1ccccc1
InChIInChI=1S/C18H17N3OS3/c1-2-20(14-9-5-3-6-10-14)16(22)13-24-17-19-21(18(23)25-17)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3
InChIKeyBSZOZGWFNUYLEW-UHFFFAOYSA-N
MW387.56 g/mol
LogP4.81
Rot. Bonds6

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

N-ethyl-N-phenyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 2525789) has the molecular formula C18H17N3OS3 and a molecular weight of 387.56 g/mol. Its IUPAC name is N-ethyl-N-phenyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-ethyl-N-phenyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
PubChem CID2525789
Molecular FormulaC18H17N3OS3
Molecular Weight387.56 g/mol
Exact Mass387.05
IUPAC NameN-ethyl-N-phenyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESCCN(C(=O)CSc1nn(-c2ccccc2)c(=S)s1)c1ccccc1
InChIInChI=1S/C18H17N3OS3/c1-2-20(14-9-5-3-6-10-14)16(22)13-24-17-19-21(18(23)25-17)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3
InChIKeyBSZOZGWFNUYLEW-UHFFFAOYSA-N
XLogP4.81
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.56
LogP ≤ 54.81
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 N-ethyl-N-phenyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-ethyl-N-phenyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 2525789) is N-ethyl-N-phenyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-ethyl-N-phenyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-ethyl-N-phenyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is CCN(C(=O)CSc1nn(-c2ccccc2)c(=S)s1)c1ccccc1.
What is the InChIKey of N-ethyl-N-phenyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The InChIKey is BSZOZGWFNUYLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3OS3/c1-2-20(14-9-5-3-6-10-14)16(22)13-24-17-19-21(18(23)25-17)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3.
What are the key properties of N-ethyl-N-phenyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
N-ethyl-N-phenyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 387.56 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-phenyl-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 2525789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).