N-(3,4-dihydro-2H-thiochromen-4-yl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

C20H20N4OS2 — CID 24547798

IUPACN-(3,4-dihydro-2H-thiochromen-4-yl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CC(=O)NC2CCSc3ccccc32)c1
InChIInChI=1S/C20H20N4OS2/c1-13-5-4-6-14(11-13)19-22-23-20(26)24(19)12-18(25)21-16-9-10-27-17-8-3-2-7-15(16)17/h2-8,11,16H,9-10,12H2,1H3,(H,21,25)(H,23,26)
InChIKeyDVMMTFWPAJJAFK-UHFFFAOYSA-N
MW396.54 g/mol
LogP4.27
Rot. Bonds4

About N-(3,4-dihydro-2H-thiochromen-4-yl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide

N-(3,4-dihydro-2H-thiochromen-4-yl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (PubChem CID 24547798) has the molecular formula C20H20N4OS2 and a molecular weight of 396.54 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-thiochromen-4-yl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-thiochromen-4-yl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
PubChem CID24547798
Molecular FormulaC20H20N4OS2
Molecular Weight396.54 g/mol
Exact Mass396.11
IUPAC NameN-(3,4-dihydro-2H-thiochromen-4-yl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
SMILESCc1cccc(-c2n[nH]c(=S)n2CC(=O)NC2CCSc3ccccc32)c1
InChIInChI=1S/C20H20N4OS2/c1-13-5-4-6-14(11-13)19-22-23-20(26)24(19)12-18(25)21-16-9-10-27-17-8-3-2-7-15(16)17/h2-8,11,16H,9-10,12H2,1H3,(H,21,25)(H,23,26)
InChIKeyDVMMTFWPAJJAFK-UHFFFAOYSA-N
XLogP4.27
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3,4-dihydro-2H-thiochromen-4-yl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The IUPAC name of N-(3,4-dihydro-2H-thiochromen-4-yl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide (CID 24547798) is N-(3,4-dihydro-2H-thiochromen-4-yl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide.
What is the SMILES notation for N-(3,4-dihydro-2H-thiochromen-4-yl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The canonical SMILES for N-(3,4-dihydro-2H-thiochromen-4-yl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is Cc1cccc(-c2n[nH]c(=S)n2CC(=O)NC2CCSc3ccccc32)c1.
What is the InChIKey of N-(3,4-dihydro-2H-thiochromen-4-yl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
The InChIKey is DVMMTFWPAJJAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4OS2/c1-13-5-4-6-14(11-13)19-22-23-20(26)24(19)12-18(25)21-16-9-10-27-17-8-3-2-7-15(16)17/h2-8,11,16H,9-10,12H2,1H3,(H,21,25)(H,23,26).
What are the key properties of N-(3,4-dihydro-2H-thiochromen-4-yl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide?
N-(3,4-dihydro-2H-thiochromen-4-yl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide has a molecular weight of 396.54 g/mol, XLogP of 4.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-thiochromen-4-yl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide is sourced from PubChem (CID 24547798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).