N-(cyanomethyl)-3-methylsulfanyl-2-(prop-2-enoylamino)propanamide

C9H13N3O2S — CID 87927904

IUPACN-(cyanomethyl)-3-methylsulfanyl-2-(prop-2-enoylamino)propanamide
SMILESC=CC(=O)NC(CSC)C(=O)NCC#N
InChIInChI=1S/C9H13N3O2S/c1-3-8(13)12-7(6-15-2)9(14)11-5-4-10/h3,7H,1,5-6H2,2H3,(H,11,14)(H,12,13)
InChIKeyNLYYNNHIKNALGB-UHFFFAOYSA-N
MW227.29 g/mol
LogP-0.34
Rot. Bonds6

About N-(cyanomethyl)-3-methylsulfanyl-2-(prop-2-enoylamino)propanamide

N-(cyanomethyl)-3-methylsulfanyl-2-(prop-2-enoylamino)propanamide (PubChem CID 87927904) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is N-(cyanomethyl)-3-methylsulfanyl-2-(prop-2-enoylamino)propanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-3-methylsulfanyl-2-(prop-2-enoylamino)propanamide
PubChem CID87927904
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC NameN-(cyanomethyl)-3-methylsulfanyl-2-(prop-2-enoylamino)propanamide
SMILESC=CC(=O)NC(CSC)C(=O)NCC#N
InChIInChI=1S/C9H13N3O2S/c1-3-8(13)12-7(6-15-2)9(14)11-5-4-10/h3,7H,1,5-6H2,2H3,(H,11,14)(H,12,13)
InChIKeyNLYYNNHIKNALGB-UHFFFAOYSA-N
XLogP-0.34
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-3-methylsulfanyl-2-(prop-2-enoylamino)propanamide?
The IUPAC name of N-(cyanomethyl)-3-methylsulfanyl-2-(prop-2-enoylamino)propanamide (CID 87927904) is N-(cyanomethyl)-3-methylsulfanyl-2-(prop-2-enoylamino)propanamide.
What is the SMILES notation for N-(cyanomethyl)-3-methylsulfanyl-2-(prop-2-enoylamino)propanamide?
The canonical SMILES for N-(cyanomethyl)-3-methylsulfanyl-2-(prop-2-enoylamino)propanamide is C=CC(=O)NC(CSC)C(=O)NCC#N.
What is the InChIKey of N-(cyanomethyl)-3-methylsulfanyl-2-(prop-2-enoylamino)propanamide?
The InChIKey is NLYYNNHIKNALGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-3-8(13)12-7(6-15-2)9(14)11-5-4-10/h3,7H,1,5-6H2,2H3,(H,11,14)(H,12,13).
What are the key properties of N-(cyanomethyl)-3-methylsulfanyl-2-(prop-2-enoylamino)propanamide?
N-(cyanomethyl)-3-methylsulfanyl-2-(prop-2-enoylamino)propanamide has a molecular weight of 227.29 g/mol, XLogP of -0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-3-methylsulfanyl-2-(prop-2-enoylamino)propanamide is sourced from PubChem (CID 87927904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).