N-(cyanomethyl)-N'-(1-thiophen-2-ylpropyl)oxamide

C11H13N3O2S — CID 54964386

IUPACN-(cyanomethyl)-N'-(1-thiophen-2-ylpropyl)oxamide
SMILESCCC(NC(=O)C(=O)NCC#N)c1cccs1
InChIInChI=1S/C11H13N3O2S/c1-2-8(9-4-3-7-17-9)14-11(16)10(15)13-6-5-12/h3-4,7-8H,2,6H2,1H3,(H,13,15)(H,14,16)
InChIKeyRAICAXGRNBROIY-UHFFFAOYSA-N
MW251.31 g/mol
LogP0.96
Rot. Bonds4

About N-(cyanomethyl)-N'-(1-thiophen-2-ylpropyl)oxamide

N-(cyanomethyl)-N'-(1-thiophen-2-ylpropyl)oxamide (PubChem CID 54964386) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is N-(cyanomethyl)-N'-(1-thiophen-2-ylpropyl)oxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N'-(1-thiophen-2-ylpropyl)oxamide
PubChem CID54964386
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC NameN-(cyanomethyl)-N'-(1-thiophen-2-ylpropyl)oxamide
SMILESCCC(NC(=O)C(=O)NCC#N)c1cccs1
InChIInChI=1S/C11H13N3O2S/c1-2-8(9-4-3-7-17-9)14-11(16)10(15)13-6-5-12/h3-4,7-8H,2,6H2,1H3,(H,13,15)(H,14,16)
InChIKeyRAICAXGRNBROIY-UHFFFAOYSA-N
XLogP0.96
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-(1-thiophen-2-ylpropyl)propanamide
CID 61073106
2-bromo-N-(1-thiophen-2-ylpropyl)acetamide
CID 63678603
2-bromo-N-(1-thiophen-2-ylpropyl)propanamide
CID 82110517
1-benzyl-3-(1-thiophen-2-ylpropyl)urea
CID 47322594
N-(1-thiophen-2-ylpropyl)-1H-pyrrole-2-carboxamide
CID 56876010
1-[(1-hydroxycyclopentyl)methyl]-3-(1-thiophen-2-ylpropyl)urea
CID 111104096
5-cyano-N-(1-thiophen-2-ylpropyl)pyridine-2-carboxamide
CID 55229031
2-(2-cyanophenoxy)-N-(1-thiophen-2-ylpropyl)acetamide
CID 61074327
4-chloro-N-(1-thiophen-2-ylpropyl)butanamide
CID 63308382
2,3-dihydroxy-N-(1-thiophen-2-ylpropyl)benzamide
CID 114344112
2,2-dimethyl-3-(1-thiophen-2-ylpropylcarbamoylamino)propanoic acid
CID 113308183
1-(2-hydroxy-3-methylpentyl)-3-(1-thiophen-2-ylpropyl)urea
CID 111338206

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N'-(1-thiophen-2-ylpropyl)oxamide?
The IUPAC name of N-(cyanomethyl)-N'-(1-thiophen-2-ylpropyl)oxamide (CID 54964386) is N-(cyanomethyl)-N'-(1-thiophen-2-ylpropyl)oxamide.
What is the SMILES notation for N-(cyanomethyl)-N'-(1-thiophen-2-ylpropyl)oxamide?
The canonical SMILES for N-(cyanomethyl)-N'-(1-thiophen-2-ylpropyl)oxamide is CCC(NC(=O)C(=O)NCC#N)c1cccs1.
What is the InChIKey of N-(cyanomethyl)-N'-(1-thiophen-2-ylpropyl)oxamide?
The InChIKey is RAICAXGRNBROIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-2-8(9-4-3-7-17-9)14-11(16)10(15)13-6-5-12/h3-4,7-8H,2,6H2,1H3,(H,13,15)(H,14,16).
What are the key properties of N-(cyanomethyl)-N'-(1-thiophen-2-ylpropyl)oxamide?
N-(cyanomethyl)-N'-(1-thiophen-2-ylpropyl)oxamide has a molecular weight of 251.31 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N'-(1-thiophen-2-ylpropyl)oxamide is sourced from PubChem (CID 54964386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).