(E)-N-[(4-methylsulfanylphenyl)methyl]but-2-enamide

C12H15NOS — CID 110470228

IUPAC(E)-N-[(4-methylsulfanylphenyl)methyl]but-2-enamide
SMILESC/C=C/C(=O)NCc1ccc(SC)cc1
InChIInChI=1S/C12H15NOS/c1-3-4-12(14)13-9-10-5-7-11(15-2)8-6-10/h3-8H,9H2,1-2H3,(H,13,14)/b4-3+
InChIKeyRZUBNVKWPFNTDG-ONEGZZNKSA-N
MW221.32 g/mol
LogP2.60
Rot. Bonds4

About (E)-N-[(4-methylsulfanylphenyl)methyl]but-2-enamide

(E)-N-[(4-methylsulfanylphenyl)methyl]but-2-enamide (PubChem CID 110470228) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is (E)-N-[(4-methylsulfanylphenyl)methyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-methylsulfanylphenyl)methyl]but-2-enamide
PubChem CID110470228
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC Name(E)-N-[(4-methylsulfanylphenyl)methyl]but-2-enamide
SMILESC/C=C/C(=O)NCc1ccc(SC)cc1
InChIInChI=1S/C12H15NOS/c1-3-4-12(14)13-9-10-5-7-11(15-2)8-6-10/h3-8H,9H2,1-2H3,(H,13,14)/b4-3+
InChIKeyRZUBNVKWPFNTDG-ONEGZZNKSA-N
XLogP2.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methylsulfanylphenyl)methyl]-2-oxoacetamide
CID 115166260
(E)-N-[(4-tert-butylphenyl)methyl]but-2-enamide
CID 110470259
(E)-N-[[4-(4-fluorophenoxy)phenyl]methyl]but-2-enamide
CID 78915403
(E)-N-[[4-(2-hydroxyphenyl)phenyl]methyl]but-2-enamide
CID 110465692
(E)-4-[2-(4-methylsulfanylphenyl)ethylamino]-4-oxobut-2-enoic acid
CID 115177285
2-(4-chlorophenyl)-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 47380839
(2E,4E)-N-benzylhexa-2,4-dienamide
CID 15743128
2-amino-N-[(4-methylsulfanylphenyl)methyl]pentanamide;hydrochloride
CID 119302802
(E)-N-(1,3-benzodioxol-5-ylmethyl)but-2-enamide
CID 70328335
3-amino-2-hydroxy-N-[(4-methylsulfanylphenyl)methyl]propanamide
CID 115180561
1-ethyl-3-[(4-methylsulfanylphenyl)methyl]thiourea
CID 47512467
(E)-N-[(2-methyl-4-pyridinyl)methyl]but-2-enamide
CID 131243847

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-methylsulfanylphenyl)methyl]but-2-enamide?
The IUPAC name of (E)-N-[(4-methylsulfanylphenyl)methyl]but-2-enamide (CID 110470228) is (E)-N-[(4-methylsulfanylphenyl)methyl]but-2-enamide.
What is the SMILES notation for (E)-N-[(4-methylsulfanylphenyl)methyl]but-2-enamide?
The canonical SMILES for (E)-N-[(4-methylsulfanylphenyl)methyl]but-2-enamide is C/C=C/C(=O)NCc1ccc(SC)cc1.
What is the InChIKey of (E)-N-[(4-methylsulfanylphenyl)methyl]but-2-enamide?
The InChIKey is RZUBNVKWPFNTDG-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H15NOS/c1-3-4-12(14)13-9-10-5-7-11(15-2)8-6-10/h3-8H,9H2,1-2H3,(H,13,14)/b4-3+.
What are the key properties of (E)-N-[(4-methylsulfanylphenyl)methyl]but-2-enamide?
(E)-N-[(4-methylsulfanylphenyl)methyl]but-2-enamide has a molecular weight of 221.32 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-methylsulfanylphenyl)methyl]but-2-enamide is sourced from PubChem (CID 110470228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).