N-(2-amino-2-sulfanylideneethyl)-3-(4-methoxyphenyl)propanamide

C12H16N2O2S — CID 61127665

IUPACN-(2-amino-2-sulfanylideneethyl)-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)NCC(N)=S)cc1
InChIInChI=1S/C12H16N2O2S/c1-16-10-5-2-9(3-6-10)4-7-12(15)14-8-11(13)17/h2-3,5-6H,4,7-8H2,1H3,(H2,13,17)(H,14,15)
InChIKeyNMVKXDFZMFSKAL-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.03
Rot. Bonds6

About N-(2-amino-2-sulfanylideneethyl)-3-(4-methoxyphenyl)propanamide

N-(2-amino-2-sulfanylideneethyl)-3-(4-methoxyphenyl)propanamide (PubChem CID 61127665) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is N-(2-amino-2-sulfanylideneethyl)-3-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound NameN-(2-amino-2-sulfanylideneethyl)-3-(4-methoxyphenyl)propanamide
PubChem CID61127665
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC NameN-(2-amino-2-sulfanylideneethyl)-3-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(CCC(=O)NCC(N)=S)cc1
InChIInChI=1S/C12H16N2O2S/c1-16-10-5-2-9(3-6-10)4-7-12(15)14-8-11(13)17/h2-3,5-6H,4,7-8H2,1H3,(H2,13,17)(H,14,15)
InChIKeyNMVKXDFZMFSKAL-UHFFFAOYSA-N
XLogP1.03
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-sulfanylideneethyl)-2-(4-methoxyphenyl)acetamide
CID 61127076
3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 898309
N-(2-amino-2-oxoethoxy)-3-(4-methoxyphenyl)propanamide
CID 112550483
3-(4-methoxyphenyl)-N-[8-[3-(4-methoxyphenyl)propanoylamino]octyl]propanamide
CID 4661025
3-(4-methoxyphenyl)-N-[(2S)-2-[3-(4-methoxyphenyl)propanoylamino]propyl]propanamide
CID 40592074
N-[(4-hydroxyphenyl)methyl]-3-(4-methoxyphenyl)propanamide
CID 115577590
3-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 18107472
N-(3-bromopropyl)-3-(4-methoxyphenyl)propanamide
CID 43133571
N-(3-aminobutyl)-3-(4-methoxyphenyl)propanamide;hydrochloride
CID 119498019
2-[4-[2-[3-(4-methoxyphenyl)propanoylamino]ethyl]phenoxy]acetic acid
CID 119255722
3-(4-methoxyphenyl)-N-[3-(4-methoxyphenyl)prop-2-ynyl]propanamide
CID 90549032
N-(2-ethyl-2-hydroxybutyl)-3-(4-methoxyphenyl)propanamide
CID 65112662

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-sulfanylideneethyl)-3-(4-methoxyphenyl)propanamide?
The IUPAC name of N-(2-amino-2-sulfanylideneethyl)-3-(4-methoxyphenyl)propanamide (CID 61127665) is N-(2-amino-2-sulfanylideneethyl)-3-(4-methoxyphenyl)propanamide.
What is the SMILES notation for N-(2-amino-2-sulfanylideneethyl)-3-(4-methoxyphenyl)propanamide?
The canonical SMILES for N-(2-amino-2-sulfanylideneethyl)-3-(4-methoxyphenyl)propanamide is COc1ccc(CCC(=O)NCC(N)=S)cc1.
What is the InChIKey of N-(2-amino-2-sulfanylideneethyl)-3-(4-methoxyphenyl)propanamide?
The InChIKey is NMVKXDFZMFSKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-16-10-5-2-9(3-6-10)4-7-12(15)14-8-11(13)17/h2-3,5-6H,4,7-8H2,1H3,(H2,13,17)(H,14,15).
What are the key properties of N-(2-amino-2-sulfanylideneethyl)-3-(4-methoxyphenyl)propanamide?
N-(2-amino-2-sulfanylideneethyl)-3-(4-methoxyphenyl)propanamide has a molecular weight of 252.34 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-sulfanylideneethyl)-3-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 61127665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).