N-(sulfanylmethyl)prop-2-enamide

C4H7NOS — CID 21197466

IUPACN-(sulfanylmethyl)prop-2-enamide
SMILESC=CC(=O)NCS
InChIInChI=1S/C4H7NOS/c1-2-4(6)5-3-7/h2,7H,1,3H2,(H,5,6)
InChIKeyBEBFQENAYPXOFB-UHFFFAOYSA-N
MW117.17 g/mol
LogP0.18
Rot. Bonds2

About N-(sulfanylmethyl)prop-2-enamide

N-(sulfanylmethyl)prop-2-enamide (PubChem CID 21197466) has the molecular formula C4H7NOS and a molecular weight of 117.17 g/mol. Its IUPAC name is N-(sulfanylmethyl)prop-2-enamide.

Molecular Properties

Compound NameN-(sulfanylmethyl)prop-2-enamide
PubChem CID21197466
Molecular FormulaC4H7NOS
Molecular Weight117.17 g/mol
Exact Mass117.02
IUPAC NameN-(sulfanylmethyl)prop-2-enamide
SMILESC=CC(=O)NCS
InChIInChI=1S/C4H7NOS/c1-2-4(6)5-3-7/h2,7H,1,3H2,(H,5,6)
InChIKeyBEBFQENAYPXOFB-UHFFFAOYSA-N
XLogP0.18
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.17
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

CID 173161904
CID 173161904
ethene;N-(hydroxymethyl)prop-2-enamide
CID 88605914
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
formic acid;N-[(prop-2-enoylamino)methyl]prop-2-enamide
CID 88793107
ethenol;N-prop-2-enylprop-2-enamide
CID 88846304
ethane;N-prop-2-enylprop-2-enamide
CID 142535548
N-(2,2-dihydroxyethyl)prop-2-enamide
CID 22929468
N-ethylprop-2-enamide;N-methylmethanamine
CID 22381553
N-(3-hydroxypropyl)prop-2-enamide
CID 87194577
N-(formamidomethyl)prop-2-enamide
CID 19959511
N-[3-(prop-2-enoylamino)propyl]-6-sulfanylhexanamide
CID 118143471

Frequently Asked Questions

What is the IUPAC name of N-(sulfanylmethyl)prop-2-enamide?
The IUPAC name of N-(sulfanylmethyl)prop-2-enamide (CID 21197466) is N-(sulfanylmethyl)prop-2-enamide.
What is the SMILES notation for N-(sulfanylmethyl)prop-2-enamide?
The canonical SMILES for N-(sulfanylmethyl)prop-2-enamide is C=CC(=O)NCS.
What is the InChIKey of N-(sulfanylmethyl)prop-2-enamide?
The InChIKey is BEBFQENAYPXOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NOS/c1-2-4(6)5-3-7/h2,7H,1,3H2,(H,5,6).
What are the key properties of N-(sulfanylmethyl)prop-2-enamide?
N-(sulfanylmethyl)prop-2-enamide has a molecular weight of 117.17 g/mol, XLogP of 0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(sulfanylmethyl)prop-2-enamide is sourced from PubChem (CID 21197466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).