N-(cyanomethyl)-N'-(2-methyl-3-methylsulfanylpropyl)oxamide

C9H15N3O2S — CID 63959995

IUPACN-(cyanomethyl)-N'-(2-methyl-3-methylsulfanylpropyl)oxamide
SMILESCSCC(C)CNC(=O)C(=O)NCC#N
InChIInChI=1S/C9H15N3O2S/c1-7(6-15-2)5-12-9(14)8(13)11-4-3-10/h7H,4-6H2,1-2H3,(H,11,13)(H,12,14)
InChIKeyFIFGCHCNQAGZFS-UHFFFAOYSA-N
MW229.30 g/mol
LogP-0.26
Rot. Bonds5

About N-(cyanomethyl)-N'-(2-methyl-3-methylsulfanylpropyl)oxamide

N-(cyanomethyl)-N'-(2-methyl-3-methylsulfanylpropyl)oxamide (PubChem CID 63959995) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is N-(cyanomethyl)-N'-(2-methyl-3-methylsulfanylpropyl)oxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N'-(2-methyl-3-methylsulfanylpropyl)oxamide
PubChem CID63959995
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC NameN-(cyanomethyl)-N'-(2-methyl-3-methylsulfanylpropyl)oxamide
SMILESCSCC(C)CNC(=O)C(=O)NCC#N
InChIInChI=1S/C9H15N3O2S/c1-7(6-15-2)5-12-9(14)8(13)11-4-3-10/h7H,4-6H2,1-2H3,(H,11,13)(H,12,14)
InChIKeyFIFGCHCNQAGZFS-UHFFFAOYSA-N
XLogP-0.26
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 5-0.26
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'}

Analyze N-(cyanomethyl)-N'-(2-methyl-3-methylsulfanylpropyl)oxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyano-N-(2-methyl-3-methylsulfanylpropyl)acetamide
CID 63959776
methyl 2-[(2-methyl-3-methylsulfanylpropyl)amino]-2-oxoacetate
CID 112617288
ethyl 2-[(2-methyl-3-methylsulfanylpropyl)amino]-2-oxoacetate
CID 63960113
propan-2-yl N-(2-methyl-3-methylsulfanylpropyl)carbamate
CID 116656155
N-(2-methyl-3-methylsulfanylpropyl)-3-oxobutanamide
CID 63960200
2-(azetidin-3-ylidene)-N-(2-methyl-3-methylsulfanylpropyl)propanamide
CID 116677985
(2R)-2-amino-3-methyl-N-(2-methyl-3-methylsulfanylpropyl)butanamide
CID 79013022
1-(2-methyl-3-methylsulfanylpropyl)-3-propylurea
CID 115624328
2-methyl-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid
CID 63957312
(2S)-2-hydroxy-3-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]propanoic acid
CID 107840060
6-[(2-methyl-3-methylsulfanylpropyl)amino]-6-oxohexanoic acid
CID 63980810
N-(4-cyano-2-methylbutyl)acetamide
CID 122547945

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N'-(2-methyl-3-methylsulfanylpropyl)oxamide?
The IUPAC name of N-(cyanomethyl)-N'-(2-methyl-3-methylsulfanylpropyl)oxamide (CID 63959995) is N-(cyanomethyl)-N'-(2-methyl-3-methylsulfanylpropyl)oxamide.
What is the SMILES notation for N-(cyanomethyl)-N'-(2-methyl-3-methylsulfanylpropyl)oxamide?
The canonical SMILES for N-(cyanomethyl)-N'-(2-methyl-3-methylsulfanylpropyl)oxamide is CSCC(C)CNC(=O)C(=O)NCC#N.
What is the InChIKey of N-(cyanomethyl)-N'-(2-methyl-3-methylsulfanylpropyl)oxamide?
The InChIKey is FIFGCHCNQAGZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c1-7(6-15-2)5-12-9(14)8(13)11-4-3-10/h7H,4-6H2,1-2H3,(H,11,13)(H,12,14).
What are the key properties of N-(cyanomethyl)-N'-(2-methyl-3-methylsulfanylpropyl)oxamide?
N-(cyanomethyl)-N'-(2-methyl-3-methylsulfanylpropyl)oxamide has a molecular weight of 229.30 g/mol, XLogP of -0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N'-(2-methyl-3-methylsulfanylpropyl)oxamide is sourced from PubChem (CID 63959995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).