(E)-N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methylphenyl)prop-2-enamide

C14H18N2OS — CID 82104135

IUPAC(E)-N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)N(C)CCC(N)=S)cc1
InChIInChI=1S/C14H18N2OS/c1-11-3-5-12(6-4-11)7-8-14(17)16(2)10-9-13(15)18/h3-8H,9-10H2,1-2H3,(H2,15,18)/b8-7+
InChIKeyOXTNNGWLDHDPNP-BQYQJAHWSA-N
MW262.38 g/mol
LogP2.14
Rot. Bonds5

About (E)-N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methylphenyl)prop-2-enamide

(E)-N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methylphenyl)prop-2-enamide (PubChem CID 82104135) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is (E)-N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methylphenyl)prop-2-enamide
PubChem CID82104135
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name(E)-N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methylphenyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)N(C)CCC(N)=S)cc1
InChIInChI=1S/C14H18N2OS/c1-11-3-5-12(6-4-11)7-8-14(17)16(2)10-9-13(15)18/h3-8H,9-10H2,1-2H3,(H2,15,18)/b8-7+
InChIKeyOXTNNGWLDHDPNP-BQYQJAHWSA-N
XLogP2.14
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-phenylprop-2-enamide
CID 82104134
(E)-N-(3-amino-3-sulfanylidenepropyl)-3-(4-fluorophenyl)-N-methylprop-2-enamide
CID 82104131
1-(3-amino-3-sulfanylidenepropyl)-1-methyl-3-(4-methylphenyl)urea
CID 43437771
ethyl 3-[3-(4-chlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76923124
(E)-N-methyl-3-(4-phenylphenyl)-N-propylprop-2-enamide
CID 18737343
(E)-N-methyl-3-(4-methylphenyl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
CID 9219295
ethyl 3-[3-(3,4-dichlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76929626
(E)-N-(4-aminobutyl)-N-ethyl-3-(4-methylphenyl)prop-2-enamide
CID 83969259
(E)-3-(4-fluorophenyl)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]prop-2-enamide
CID 2127655
(E)-N-methyl-3-phenyl-N-(2-phenylethyl)prop-2-enamide
CID 11184674
(E)-3-(4-methylphenyl)-N-phenyl-N-propylprop-2-enamide
CID 126607669
(2E,4E)-N,N-dimethyl-5-(4-methylphenyl)penta-2,4-dienamide
CID 139551714

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methylphenyl)prop-2-enamide (CID 82104135) is (E)-N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methylphenyl)prop-2-enamide is Cc1ccc(/C=C/C(=O)N(C)CCC(N)=S)cc1.
What is the InChIKey of (E)-N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methylphenyl)prop-2-enamide?
The InChIKey is OXTNNGWLDHDPNP-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-11-3-5-12(6-4-11)7-8-14(17)16(2)10-9-13(15)18/h3-8H,9-10H2,1-2H3,(H2,15,18)/b8-7+.
What are the key properties of (E)-N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methylphenyl)prop-2-enamide?
(E)-N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methylphenyl)prop-2-enamide has a molecular weight of 262.38 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 82104135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).