N-(cyanomethyl)-2-(3-methylsulfanylpropylamino)acetamide

C8H15N3OS — CID 63964920

IUPACN-(cyanomethyl)-2-(3-methylsulfanylpropylamino)acetamide
SMILESCSCCCNCC(=O)NCC#N
InChIInChI=1S/C8H15N3OS/c1-13-6-2-4-10-7-8(12)11-5-3-9/h10H,2,4-7H2,1H3,(H,11,12)
InChIKeyHJXGDXUZIMHGLQ-UHFFFAOYSA-N
MW201.29 g/mol
LogP-0.03
Rot. Bonds7

About N-(cyanomethyl)-2-(3-methylsulfanylpropylamino)acetamide

N-(cyanomethyl)-2-(3-methylsulfanylpropylamino)acetamide (PubChem CID 63964920) has the molecular formula C8H15N3OS and a molecular weight of 201.29 g/mol. Its IUPAC name is N-(cyanomethyl)-2-(3-methylsulfanylpropylamino)acetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-(3-methylsulfanylpropylamino)acetamide
PubChem CID63964920
Molecular FormulaC8H15N3OS
Molecular Weight201.29 g/mol
Exact Mass201.09
IUPAC NameN-(cyanomethyl)-2-(3-methylsulfanylpropylamino)acetamide
SMILESCSCCCNCC(=O)NCC#N
InChIInChI=1S/C8H15N3OS/c1-13-6-2-4-10-7-8(12)11-5-3-9/h10H,2,4-7H2,1H3,(H,11,12)
InChIKeyHJXGDXUZIMHGLQ-UHFFFAOYSA-N
XLogP-0.03
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(cyanomethyl)-2-(3-methoxypropylamino)acetamide
CID 43153290
2-(2-methoxyethylamino)-N-(3-methylsulfanylpropyl)acetamide
CID 79282456
N-(cyanomethyl)-2-(2-methylsulfonylethylamino)acetamide
CID 60918929
N-butan-2-yl-2-(3-methylsulfanylpropylamino)acetamide
CID 63964905
2-(3-methylsulfanylpropylamino)-N-pentan-3-ylacetamide
CID 63964494
N-(cyanomethyl)-2-formamidoacetamide
CID 143975878
2-[[2-(tert-butylamino)-2-oxoethyl]amino]-N-(cyanomethyl)acetamide
CID 115356626
N-(cyanomethyl)-2-(cyclopropylmethylamino)acetamide
CID 28566856
N-(2-cyanoethyl)-2-(4-methoxybutylamino)acetamide
CID 60975251
N-cycloheptyl-2-(3-methylsulfanylpropylamino)acetamide
CID 63964270
3-chloro-2-methyl-N-(3-methylsulfanylpropyl)prop-2-en-1-amine
CID 106437778
N-(cyanomethyl)-2-(2-methoxypropylamino)acetamide
CID 102698102

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-(3-methylsulfanylpropylamino)acetamide?
The IUPAC name of N-(cyanomethyl)-2-(3-methylsulfanylpropylamino)acetamide (CID 63964920) is N-(cyanomethyl)-2-(3-methylsulfanylpropylamino)acetamide.
What is the SMILES notation for N-(cyanomethyl)-2-(3-methylsulfanylpropylamino)acetamide?
The canonical SMILES for N-(cyanomethyl)-2-(3-methylsulfanylpropylamino)acetamide is CSCCCNCC(=O)NCC#N.
What is the InChIKey of N-(cyanomethyl)-2-(3-methylsulfanylpropylamino)acetamide?
The InChIKey is HJXGDXUZIMHGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3OS/c1-13-6-2-4-10-7-8(12)11-5-3-9/h10H,2,4-7H2,1H3,(H,11,12).
What are the key properties of N-(cyanomethyl)-2-(3-methylsulfanylpropylamino)acetamide?
N-(cyanomethyl)-2-(3-methylsulfanylpropylamino)acetamide has a molecular weight of 201.29 g/mol, XLogP of -0.03, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-(3-methylsulfanylpropylamino)acetamide is sourced from PubChem (CID 63964920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).