2-cyano-3,3-bis(ethylsulfanyl)-N-(furan-2-ylmethyl)prop-2-enamide

C13H16N2O2S2 — CID 13491846

IUPAC2-cyano-3,3-bis(ethylsulfanyl)-N-(furan-2-ylmethyl)prop-2-enamide
SMILESCCSC(SCC)=C(C#N)C(=O)NCc1ccco1
InChIInChI=1S/C13H16N2O2S2/c1-3-18-13(19-4-2)11(8-14)12(16)15-9-10-6-5-7-17-10/h5-7H,3-4,9H2,1-2H3,(H,15,16)
InChIKeySFPYTCPVXZIPHA-UHFFFAOYSA-N
MW296.42 g/mol
LogP3.14
Rot. Bonds7

About 2-cyano-3,3-bis(ethylsulfanyl)-N-(furan-2-ylmethyl)prop-2-enamide

2-cyano-3,3-bis(ethylsulfanyl)-N-(furan-2-ylmethyl)prop-2-enamide (PubChem CID 13491846) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 2-cyano-3,3-bis(ethylsulfanyl)-N-(furan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3,3-bis(ethylsulfanyl)-N-(furan-2-ylmethyl)prop-2-enamide
PubChem CID13491846
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Name2-cyano-3,3-bis(ethylsulfanyl)-N-(furan-2-ylmethyl)prop-2-enamide
SMILESCCSC(SCC)=C(C#N)C(=O)NCc1ccco1
InChIInChI=1S/C13H16N2O2S2/c1-3-18-13(19-4-2)11(8-14)12(16)15-9-10-6-5-7-17-10/h5-7H,3-4,9H2,1-2H3,(H,15,16)
InChIKeySFPYTCPVXZIPHA-UHFFFAOYSA-N
XLogP3.14
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3-[[2-cyano-1-ethoxy-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]disulfanyl]-3-ethoxy-N-(furan-2-ylmethyl)prop-2-enamide
CID 4304523
N-benzyl-2-cyano-3-(furan-2-ylmethylamino)-3-methylsulfanylprop-2-enamide
CID 4215678
(Z)-2-cyano-3-(dibutylamino)-N-(furan-2-ylmethyl)prop-2-enamide
CID 108863428
2-cyano-3-(4-ethylanilino)-N-(furan-2-ylmethyl)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide
CID 5147632
3-[(4-chlorophenyl)methylsulfanyl]-2-cyano-3-(4-ethoxyanilino)-N-(furan-2-ylmethyl)prop-2-enamide
CID 3459711
2-cyano-3-(4-ethoxyanilino)-N-(furan-2-ylmethyl)-3-[(2-methylphenyl)methylsulfanyl]prop-2-enamide
CID 3502282
(Z)-3-[bis(2-hydroxyethyl)amino]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 108863327
N-(furan-2-ylmethyl)acetamide
CID 2394850
2-(ethylamino)-N-(furan-2-ylmethyl)-2-methylpropanamide
CID 62831893
N-(furan-2-ylmethyl)-N'-(propan-2-ylideneamino)oxamide
CID 21211556
(Z)-2-cyano-N-(furan-2-ylmethyl)-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide
CID 108863444
N'-(furan-2-ylmethyl)-N-[(4-methylphenyl)methyl]oxamide
CID 2188176

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3,3-bis(ethylsulfanyl)-N-(furan-2-ylmethyl)prop-2-enamide?
The IUPAC name of 2-cyano-3,3-bis(ethylsulfanyl)-N-(furan-2-ylmethyl)prop-2-enamide (CID 13491846) is 2-cyano-3,3-bis(ethylsulfanyl)-N-(furan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3,3-bis(ethylsulfanyl)-N-(furan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3,3-bis(ethylsulfanyl)-N-(furan-2-ylmethyl)prop-2-enamide is CCSC(SCC)=C(C#N)C(=O)NCc1ccco1.
What is the InChIKey of 2-cyano-3,3-bis(ethylsulfanyl)-N-(furan-2-ylmethyl)prop-2-enamide?
The InChIKey is SFPYTCPVXZIPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-3-18-13(19-4-2)11(8-14)12(16)15-9-10-6-5-7-17-10/h5-7H,3-4,9H2,1-2H3,(H,15,16).
What are the key properties of 2-cyano-3,3-bis(ethylsulfanyl)-N-(furan-2-ylmethyl)prop-2-enamide?
2-cyano-3,3-bis(ethylsulfanyl)-N-(furan-2-ylmethyl)prop-2-enamide has a molecular weight of 296.42 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3,3-bis(ethylsulfanyl)-N-(furan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 13491846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).