methyl 3-[N-methyl-2-[(2-methylphenoxy)methyl]anilino]-3-sulfanylidenepropanoate

C19H21NO3S — CID 57040757

IUPACmethyl 3-[N-methyl-2-[(2-methylphenoxy)methyl]anilino]-3-sulfanylidenepropanoate
SMILESCOC(=O)CC(=S)N(C)c1ccccc1COc1ccccc1C
InChIInChI=1S/C19H21NO3S/c1-14-8-4-7-11-17(14)23-13-15-9-5-6-10-16(15)20(2)18(24)12-19(21)22-3/h4-11H,12-13H2,1-3H3
InChIKeyDGZMKLWVHFJZPR-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.90
Rot. Bonds6

About methyl 3-[N-methyl-2-[(2-methylphenoxy)methyl]anilino]-3-sulfanylidenepropanoate

methyl 3-[N-methyl-2-[(2-methylphenoxy)methyl]anilino]-3-sulfanylidenepropanoate (PubChem CID 57040757) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is methyl 3-[N-methyl-2-[(2-methylphenoxy)methyl]anilino]-3-sulfanylidenepropanoate.

Molecular Properties

Compound Namemethyl 3-[N-methyl-2-[(2-methylphenoxy)methyl]anilino]-3-sulfanylidenepropanoate
PubChem CID57040757
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Namemethyl 3-[N-methyl-2-[(2-methylphenoxy)methyl]anilino]-3-sulfanylidenepropanoate
SMILESCOC(=O)CC(=S)N(C)c1ccccc1COc1ccccc1C
InChIInChI=1S/C19H21NO3S/c1-14-8-4-7-11-17(14)23-13-15-9-5-6-10-16(15)20(2)18(24)12-19(21)22-3/h4-11H,12-13H2,1-3H3
InChIKeyDGZMKLWVHFJZPR-UHFFFAOYSA-N
XLogP3.90
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[N-methyl-2-[(2-methylphenoxy)methyl]anilino]-3-sulfanylidenepropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-methyl-N-[2-[(2-methylphenoxy)methyl]phenyl]carbamate
CID 20667664
methyl 2-[(2-methylphenoxy)methyl]benzoate
CID 11043352
1-(dimethylamino)-3-[2-methyl-6-[(2-methylphenoxy)methyl]phenyl]urea
CID 139712771
O-methyl N-[2-[(2,4-dimethylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate
CID 129038738
methyl 2-hydroxyimino-2-[2-[(2-methylphenoxy)methyl]phenyl]acetate
CID 85386374
1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-1-methoxy-3-methylurea
CID 21191814
O-methyl N-[2-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxycarbamothioate
CID 126588495
2-[(2-methylphenyl)methoxy]benzamide
CID 7642222
2-amino-6-[(2-methylphenoxy)methyl]benzoic acid
CID 104825317
3-[(2-methylphenoxy)methyl]pyridine-2-carboxylic acid
CID 63073600
[2-[(2-methylphenoxy)methyl]phenyl]-pyridin-2-ylmethanone
CID 21264597
N-methyl-2-[2-[(2-methylphenoxy)methyl]phenyl]but-2-enamide
CID 54096799

Frequently Asked Questions

What is the IUPAC name of methyl 3-[N-methyl-2-[(2-methylphenoxy)methyl]anilino]-3-sulfanylidenepropanoate?
The IUPAC name of methyl 3-[N-methyl-2-[(2-methylphenoxy)methyl]anilino]-3-sulfanylidenepropanoate (CID 57040757) is methyl 3-[N-methyl-2-[(2-methylphenoxy)methyl]anilino]-3-sulfanylidenepropanoate.
What is the SMILES notation for methyl 3-[N-methyl-2-[(2-methylphenoxy)methyl]anilino]-3-sulfanylidenepropanoate?
The canonical SMILES for methyl 3-[N-methyl-2-[(2-methylphenoxy)methyl]anilino]-3-sulfanylidenepropanoate is COC(=O)CC(=S)N(C)c1ccccc1COc1ccccc1C.
What is the InChIKey of methyl 3-[N-methyl-2-[(2-methylphenoxy)methyl]anilino]-3-sulfanylidenepropanoate?
The InChIKey is DGZMKLWVHFJZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-14-8-4-7-11-17(14)23-13-15-9-5-6-10-16(15)20(2)18(24)12-19(21)22-3/h4-11H,12-13H2,1-3H3.
What are the key properties of methyl 3-[N-methyl-2-[(2-methylphenoxy)methyl]anilino]-3-sulfanylidenepropanoate?
methyl 3-[N-methyl-2-[(2-methylphenoxy)methyl]anilino]-3-sulfanylidenepropanoate has a molecular weight of 343.45 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[N-methyl-2-[(2-methylphenoxy)methyl]anilino]-3-sulfanylidenepropanoate is sourced from PubChem (CID 57040757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).