N-(4-amino-4-sulfanylidenebutan-2-yl)-3-(3-methylphenoxy)propanamide

C14H20N2O2S — CID 62094235

IUPACN-(4-amino-4-sulfanylidenebutan-2-yl)-3-(3-methylphenoxy)propanamide
SMILESCc1cccc(OCCC(=O)NC(C)CC(N)=S)c1
InChIInChI=1S/C14H20N2O2S/c1-10-4-3-5-12(8-10)18-7-6-14(17)16-11(2)9-13(15)19/h3-5,8,11H,6-7,9H2,1-2H3,(H2,15,19)(H,16,17)
InChIKeyLTQIFDDGCMSOEO-UHFFFAOYSA-N
MW280.39 g/mol
LogP1.94
Rot. Bonds7

About N-(4-amino-4-sulfanylidenebutan-2-yl)-3-(3-methylphenoxy)propanamide

N-(4-amino-4-sulfanylidenebutan-2-yl)-3-(3-methylphenoxy)propanamide (PubChem CID 62094235) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is N-(4-amino-4-sulfanylidenebutan-2-yl)-3-(3-methylphenoxy)propanamide.

Molecular Properties

Compound NameN-(4-amino-4-sulfanylidenebutan-2-yl)-3-(3-methylphenoxy)propanamide
PubChem CID62094235
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC NameN-(4-amino-4-sulfanylidenebutan-2-yl)-3-(3-methylphenoxy)propanamide
SMILESCc1cccc(OCCC(=O)NC(C)CC(N)=S)c1
InChIInChI=1S/C14H20N2O2S/c1-10-4-3-5-12(8-10)18-7-6-14(17)16-11(2)9-13(15)19/h3-5,8,11H,6-7,9H2,1-2H3,(H2,15,19)(H,16,17)
InChIKeyLTQIFDDGCMSOEO-UHFFFAOYSA-N
XLogP1.94
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 51.94
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-[(2S)-1-aminopropan-2-yl]-3-(3-methylphenoxy)propanamide;hydrochloride
CID 120508578
N-(1-chloropropan-2-yl)-3-(3-methylphenoxy)propanamide
CID 114299616
3-(3-methylphenoxy)propanethioamide
CID 7745599
3-(3-methylphenoxy)-N-(1-phenylethyl)propanamide
CID 43006794
(2S)-3-methyl-2-[3-(3-methylphenoxy)propanoylamino]pentanoic acid
CID 61174129
N-(1-iodo-3-methylbutan-2-yl)-3-(3-methylphenoxy)propanamide
CID 107860093
N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(3-methylphenoxy)propanamide
CID 2469859
(2S)-3,3-dimethyl-2-[3-(3-methylphenoxy)propanoylamino]butanoic acid
CID 61143659
N-ethyl-3-(3-methylphenoxy)propanamide
CID 2129235
N-(3-aminobutyl)-3-(3-methylphenoxy)propanamide;hydrochloride
CID 119497343
N-(2-methoxyethoxy)-3-(3-methylphenoxy)propanamide
CID 79676153
N-(1-aminopropan-2-yl)-2-(3-methylphenoxy)acetamide
CID 110834120

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-4-sulfanylidenebutan-2-yl)-3-(3-methylphenoxy)propanamide?
The IUPAC name of N-(4-amino-4-sulfanylidenebutan-2-yl)-3-(3-methylphenoxy)propanamide (CID 62094235) is N-(4-amino-4-sulfanylidenebutan-2-yl)-3-(3-methylphenoxy)propanamide.
What is the SMILES notation for N-(4-amino-4-sulfanylidenebutan-2-yl)-3-(3-methylphenoxy)propanamide?
The canonical SMILES for N-(4-amino-4-sulfanylidenebutan-2-yl)-3-(3-methylphenoxy)propanamide is Cc1cccc(OCCC(=O)NC(C)CC(N)=S)c1.
What is the InChIKey of N-(4-amino-4-sulfanylidenebutan-2-yl)-3-(3-methylphenoxy)propanamide?
The InChIKey is LTQIFDDGCMSOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-10-4-3-5-12(8-10)18-7-6-14(17)16-11(2)9-13(15)19/h3-5,8,11H,6-7,9H2,1-2H3,(H2,15,19)(H,16,17).
What are the key properties of N-(4-amino-4-sulfanylidenebutan-2-yl)-3-(3-methylphenoxy)propanamide?
N-(4-amino-4-sulfanylidenebutan-2-yl)-3-(3-methylphenoxy)propanamide has a molecular weight of 280.39 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-4-sulfanylidenebutan-2-yl)-3-(3-methylphenoxy)propanamide is sourced from PubChem (CID 62094235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).