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

C16H14N4O3S3 — CID 2484516

IUPACN-(furan-2-ylmethylcarbamoyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nn(-c2ccccc2)c(=S)s1)NC(=O)NCc1ccco1
InChIInChI=1S/C16H14N4O3S3/c21-13(18-14(22)17-9-12-7-4-8-23-12)10-25-15-19-20(16(24)26-15)11-5-2-1-3-6-11/h1-8H,9-10H2,(H2,17,18,21,22)
InChIKeyUAOAPAXCSHPEPG-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.37
Rot. Bonds6

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

N-(furan-2-ylmethylcarbamoyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (PubChem CID 2484516) has the molecular formula C16H14N4O3S3 and a molecular weight of 406.51 g/mol. Its IUPAC name is N-(furan-2-ylmethylcarbamoyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethylcarbamoyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
PubChem CID2484516
Molecular FormulaC16H14N4O3S3
Molecular Weight406.51 g/mol
Exact Mass406.02
IUPAC NameN-(furan-2-ylmethylcarbamoyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
SMILESO=C(CSc1nn(-c2ccccc2)c(=S)s1)NC(=O)NCc1ccco1
InChIInChI=1S/C16H14N4O3S3/c21-13(18-14(22)17-9-12-7-4-8-23-12)10-25-15-19-20(16(24)26-15)11-5-2-1-3-6-11/h1-8H,9-10H2,(H2,17,18,21,22)
InChIKeyUAOAPAXCSHPEPG-UHFFFAOYSA-N
XLogP3.37
TPSA89.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(furan-2-ylmethylcarbamoyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(furan-2-ylmethylcarbamoyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide (CID 2484516) is N-(furan-2-ylmethylcarbamoyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(furan-2-ylmethylcarbamoyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(furan-2-ylmethylcarbamoyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is O=C(CSc1nn(-c2ccccc2)c(=S)s1)NC(=O)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethylcarbamoyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
The InChIKey is UAOAPAXCSHPEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3S3/c21-13(18-14(22)17-9-12-7-4-8-23-12)10-25-15-19-20(16(24)26-15)11-5-2-1-3-6-11/h1-8H,9-10H2,(H2,17,18,21,22).
What are the key properties of N-(furan-2-ylmethylcarbamoyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide?
N-(furan-2-ylmethylcarbamoyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide has a molecular weight of 406.51 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethylcarbamoyl)-2-[(4-phenyl-5-sulfanylidene-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 2484516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).