N'-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl]oxamide

C13H16N2O2S — CID 115192143

IUPACN'-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl]oxamide
SMILESNC(=O)C(=O)NCCc1ccc2c(c1)CCCS2
InChIInChI=1S/C13H16N2O2S/c14-12(16)13(17)15-6-5-9-3-4-11-10(8-9)2-1-7-18-11/h3-4,8H,1-2,5-7H2,(H2,14,16)(H,15,17)
InChIKeyVPHGRLIFKKCYJE-UHFFFAOYSA-N
MW264.35 g/mol
LogP0.87
Rot. Bonds3

About N'-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl]oxamide

N'-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl]oxamide (PubChem CID 115192143) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is N'-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl]oxamide.

Molecular Properties

Compound NameN'-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl]oxamide
PubChem CID115192143
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC NameN'-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl]oxamide
SMILESNC(=O)C(=O)NCCc1ccc2c(c1)CCCS2
InChIInChI=1S/C13H16N2O2S/c14-12(16)13(17)15-6-5-9-3-4-11-10(8-9)2-1-7-18-11/h3-4,8H,1-2,5-7H2,(H2,14,16)(H,15,17)
InChIKeyVPHGRLIFKKCYJE-UHFFFAOYSA-N
XLogP0.87
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]methanol
CID 115229368
N-(azetidin-3-ylmethyl)-2-(3,4-dihydro-2H-thiochromen-6-yl)ethanamine
CID 115207833
3-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]propane-1,2-diol
CID 115122351
2-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]acetonitrile
CID 115131281
ethyl N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)carbamate
CID 110786963
2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl-trimethylsilane
CID 150445494
N-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl]-N-methylcarbamoyl chloride
CID 115195091
3-amino-N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)butanamide
CID 115154228
ethyl 2-(3,4-dihydro-2H-thiochromen-6-yl)acetate
CID 116932100
2-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethylamino]propanenitrile
CID 115130444
6-(bromomethyl)-3,4-dihydro-2H-thiochromene
CID 116932395
2-(3,4-dihydro-2H-thiochromen-6-ylmethyl)prop-2-enoic acid
CID 116866278

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl]oxamide?
The IUPAC name of N'-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl]oxamide (CID 115192143) is N'-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl]oxamide.
What is the SMILES notation for N'-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl]oxamide?
The canonical SMILES for N'-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl]oxamide is NC(=O)C(=O)NCCc1ccc2c(c1)CCCS2.
What is the InChIKey of N'-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl]oxamide?
The InChIKey is VPHGRLIFKKCYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c14-12(16)13(17)15-6-5-9-3-4-11-10(8-9)2-1-7-18-11/h3-4,8H,1-2,5-7H2,(H2,14,16)(H,15,17).
What are the key properties of N'-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl]oxamide?
N'-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl]oxamide has a molecular weight of 264.35 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3,4-dihydro-2H-thiochromen-6-yl)ethyl]oxamide is sourced from PubChem (CID 115192143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).