N'-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N-(thiophen-2-ylmethyl)oxamide

C13H20N2O3S2 — CID 71787374

IUPACN'-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N-(thiophen-2-ylmethyl)oxamide
SMILESCSCCC(C)(O)CNC(=O)C(=O)NCc1cccs1
InChIInChI=1S/C13H20N2O3S2/c1-13(18,5-7-19-2)9-15-12(17)11(16)14-8-10-4-3-6-20-10/h3-4,6,18H,5,7-9H2,1-2H3,(H,14,16)(H,15,17)
InChIKeyOTDPNFHXHMNQIT-UHFFFAOYSA-N
MW316.45 g/mol
LogP0.98
Rot. Bonds7

About N'-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N-(thiophen-2-ylmethyl)oxamide

N'-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N-(thiophen-2-ylmethyl)oxamide (PubChem CID 71787374) has the molecular formula C13H20N2O3S2 and a molecular weight of 316.45 g/mol. Its IUPAC name is N'-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N-(thiophen-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN'-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N-(thiophen-2-ylmethyl)oxamide
PubChem CID71787374
Molecular FormulaC13H20N2O3S2
Molecular Weight316.45 g/mol
Exact Mass316.09
IUPAC NameN'-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N-(thiophen-2-ylmethyl)oxamide
SMILESCSCCC(C)(O)CNC(=O)C(=O)NCc1cccs1
InChIInChI=1S/C13H20N2O3S2/c1-13(18,5-7-19-2)9-15-12(17)11(16)14-8-10-4-3-6-20-10/h3-4,6,18H,5,7-9H2,1-2H3,(H,14,16)(H,15,17)
InChIKeyOTDPNFHXHMNQIT-UHFFFAOYSA-N
XLogP0.98
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N-(thiophen-2-ylmethyl)oxamide?
The IUPAC name of N'-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N-(thiophen-2-ylmethyl)oxamide (CID 71787374) is N'-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N-(thiophen-2-ylmethyl)oxamide.
What is the SMILES notation for N'-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N-(thiophen-2-ylmethyl)oxamide?
The canonical SMILES for N'-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N-(thiophen-2-ylmethyl)oxamide is CSCCC(C)(O)CNC(=O)C(=O)NCc1cccs1.
What is the InChIKey of N'-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N-(thiophen-2-ylmethyl)oxamide?
The InChIKey is OTDPNFHXHMNQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S2/c1-13(18,5-7-19-2)9-15-12(17)11(16)14-8-10-4-3-6-20-10/h3-4,6,18H,5,7-9H2,1-2H3,(H,14,16)(H,15,17).
What are the key properties of N'-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N-(thiophen-2-ylmethyl)oxamide?
N'-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N-(thiophen-2-ylmethyl)oxamide has a molecular weight of 316.45 g/mol, XLogP of 0.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-N-(thiophen-2-ylmethyl)oxamide is sourced from PubChem (CID 71787374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).