N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide

C12H15NOS — CID 43616405

IUPACN-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide
SMILESC=CC(=O)N(C)Cc1ccc(SC)cc1
InChIInChI=1S/C12H15NOS/c1-4-12(14)13(2)9-10-5-7-11(15-3)8-6-10/h4-8H,1,9H2,2-3H3
InChIKeyKRSYFTUHTYGKGW-UHFFFAOYSA-N
MW221.32 g/mol
LogP2.55
Rot. Bonds4

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

N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide (PubChem CID 43616405) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound NameN-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide
PubChem CID43616405
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC NameN-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide
SMILESC=CC(=O)N(C)Cc1ccc(SC)cc1
InChIInChI=1S/C12H15NOS/c1-4-12(14)13(2)9-10-5-7-11(15-3)8-6-10/h4-8H,1,9H2,2-3H3
InChIKeyKRSYFTUHTYGKGW-UHFFFAOYSA-N
XLogP2.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-[(4-methylsulfanylphenyl)methyl]carbamoyl bromide
CID 115193789
2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-2-oxoacetic acid
CID 115141410
2,2,2-trifluoro-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 62734863
3-amino-1-methyl-1-[(4-methylsulfanylphenyl)methyl]urea
CID 115192806
3-hydroxy-N-methyl-N-[(4-methylsulfanylphenyl)methyl]propanamide
CID 115139196
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-sulfanylpropanamide
CID 115167959
N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylprop-2-enamide
CID 43616660
2-bromo-N,3-dimethyl-N-[(4-methylsulfanylphenyl)methyl]butanamide
CID 43346484
N-methyl-N-(naphthalen-2-ylmethyl)prop-2-enamide
CID 54874632
(E)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-(4-nitrophenyl)prop-2-enamide
CID 26619338
(E)-3-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide
CID 26619354
2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]acetic acid
CID 43386086

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide?
The IUPAC name of N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide (CID 43616405) is N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide?
The canonical SMILES for N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide is C=CC(=O)N(C)Cc1ccc(SC)cc1.
What is the InChIKey of N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide?
The InChIKey is KRSYFTUHTYGKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-4-12(14)13(2)9-10-5-7-11(15-3)8-6-10/h4-8H,1,9H2,2-3H3.
What are the key properties of N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide?
N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide has a molecular weight of 221.32 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(4-methylsulfanylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 43616405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).