2-cyano-N-(sulfanylmethyl)prop-2-enamide

C5H6N2OS — CID 176557359

IUPAC2-cyano-N-(sulfanylmethyl)prop-2-enamide
SMILESC=C(C#N)C(=O)NCS
InChIInChI=1S/C5H6N2OS/c1-4(2-6)5(8)7-3-9/h9H,1,3H2,(H,7,8)
InChIKeyPSDZXKFUVCOBIF-UHFFFAOYSA-N
MW142.18 g/mol
LogP0.07
Rot. Bonds2

About 2-cyano-N-(sulfanylmethyl)prop-2-enamide

2-cyano-N-(sulfanylmethyl)prop-2-enamide (PubChem CID 176557359) has the molecular formula C5H6N2OS and a molecular weight of 142.18 g/mol. Its IUPAC name is 2-cyano-N-(sulfanylmethyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(sulfanylmethyl)prop-2-enamide
PubChem CID176557359
Molecular FormulaC5H6N2OS
Molecular Weight142.18 g/mol
Exact Mass142.02
IUPAC Name2-cyano-N-(sulfanylmethyl)prop-2-enamide
SMILESC=C(C#N)C(=O)NCS
InChIInChI=1S/C5H6N2OS/c1-4(2-6)5(8)7-3-9/h9H,1,3H2,(H,7,8)
InChIKeyPSDZXKFUVCOBIF-UHFFFAOYSA-N
XLogP0.07
TPSA52.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.18
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

2-cyano-N-propylprop-2-enamide
CID 19079915
2-cyano-N-(2,3-dihydroxypropyl)prop-2-enamide
CID 123823635
2-cyanoprop-2-enehydrazide
CID 87129507
2-cyanoprop-2-enoic acid;N-methylmethanamine
CID 21218802
2-(2-cyanoprop-2-enoylamino)-2-methylpropane-1-sulfonic acid
CID 54202940
2-cyanoprop-2-enoate;prop-2-enal
CID 19379505
butane-1,4-diol;bis(2-cyanoprop-2-enoic acid)
CID 86733830
2-cyanoprop-2-enyl 2-cyanoprop-2-enoate
CID 89042085
2-cyanoprop-2-enoic acid;2-methoxyprop-2-enoic acid
CID 174905541
2-trimethylsilylethyl 2-cyanoprop-2-enoate
CID 54203194
N-(1-butoxydecyl)-2-cyanoprop-2-enamide
CID 19079930
4-chloro-4,4-difluoro-2-methylidene-3-oxobutanenitrile
CID 59154394

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(sulfanylmethyl)prop-2-enamide?
The IUPAC name of 2-cyano-N-(sulfanylmethyl)prop-2-enamide (CID 176557359) is 2-cyano-N-(sulfanylmethyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(sulfanylmethyl)prop-2-enamide?
The canonical SMILES for 2-cyano-N-(sulfanylmethyl)prop-2-enamide is C=C(C#N)C(=O)NCS.
What is the InChIKey of 2-cyano-N-(sulfanylmethyl)prop-2-enamide?
The InChIKey is PSDZXKFUVCOBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2OS/c1-4(2-6)5(8)7-3-9/h9H,1,3H2,(H,7,8).
What are the key properties of 2-cyano-N-(sulfanylmethyl)prop-2-enamide?
2-cyano-N-(sulfanylmethyl)prop-2-enamide has a molecular weight of 142.18 g/mol, XLogP of 0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(sulfanylmethyl)prop-2-enamide is sourced from PubChem (CID 176557359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).