(Z)-2-amino-N-[(4-methylphenyl)methyl]-3-sulfanylbut-2-enamide

C12H16N2OS — CID 155717355

IUPAC(Z)-2-amino-N-[(4-methylphenyl)methyl]-3-sulfanylbut-2-enamide
SMILESC/C(S)=C(/N)C(=O)NCc1ccc(C)cc1
InChIInChI=1S/C12H16N2OS/c1-8-3-5-10(6-4-8)7-14-12(15)11(13)9(2)16/h3-6,16H,7,13H2,1-2H3,(H,14,15)/b11-9-
InChIKeyDWZMYPCKTXADCD-LUAWRHEFSA-N
MW236.34 g/mol
LogP1.73
Rot. Bonds3

About (Z)-2-amino-N-[(4-methylphenyl)methyl]-3-sulfanylbut-2-enamide

(Z)-2-amino-N-[(4-methylphenyl)methyl]-3-sulfanylbut-2-enamide (PubChem CID 155717355) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is (Z)-2-amino-N-[(4-methylphenyl)methyl]-3-sulfanylbut-2-enamide.

Molecular Properties

Compound Name(Z)-2-amino-N-[(4-methylphenyl)methyl]-3-sulfanylbut-2-enamide
PubChem CID155717355
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name(Z)-2-amino-N-[(4-methylphenyl)methyl]-3-sulfanylbut-2-enamide
SMILESC/C(S)=C(/N)C(=O)NCc1ccc(C)cc1
InChIInChI=1S/C12H16N2OS/c1-8-3-5-10(6-4-8)7-14-12(15)11(13)9(2)16/h3-6,16H,7,13H2,1-2H3,(H,14,15)/b11-9-
InChIKeyDWZMYPCKTXADCD-LUAWRHEFSA-N
XLogP1.73
TPSA55.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-amino-N-[(4-methylphenyl)methyl]-3-sulfanylbut-2-enamide?
The IUPAC name of (Z)-2-amino-N-[(4-methylphenyl)methyl]-3-sulfanylbut-2-enamide (CID 155717355) is (Z)-2-amino-N-[(4-methylphenyl)methyl]-3-sulfanylbut-2-enamide.
What is the SMILES notation for (Z)-2-amino-N-[(4-methylphenyl)methyl]-3-sulfanylbut-2-enamide?
The canonical SMILES for (Z)-2-amino-N-[(4-methylphenyl)methyl]-3-sulfanylbut-2-enamide is C/C(S)=C(/N)C(=O)NCc1ccc(C)cc1.
What is the InChIKey of (Z)-2-amino-N-[(4-methylphenyl)methyl]-3-sulfanylbut-2-enamide?
The InChIKey is DWZMYPCKTXADCD-LUAWRHEFSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-8-3-5-10(6-4-8)7-14-12(15)11(13)9(2)16/h3-6,16H,7,13H2,1-2H3,(H,14,15)/b11-9-.
What are the key properties of (Z)-2-amino-N-[(4-methylphenyl)methyl]-3-sulfanylbut-2-enamide?
(Z)-2-amino-N-[(4-methylphenyl)methyl]-3-sulfanylbut-2-enamide has a molecular weight of 236.34 g/mol, XLogP of 1.73, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-amino-N-[(4-methylphenyl)methyl]-3-sulfanylbut-2-enamide is sourced from PubChem (CID 155717355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).