N-(1-amino-1-sulfanylidenepropan-2-yl)-2-(3-chlorophenoxy)propanamide

C12H15ClN2O2S — CID 62227029

IUPACN-(1-amino-1-sulfanylidenepropan-2-yl)-2-(3-chlorophenoxy)propanamide
SMILESCC(NC(=O)C(C)Oc1cccc(Cl)c1)C(N)=S
InChIInChI=1S/C12H15ClN2O2S/c1-7(11(14)18)15-12(16)8(2)17-10-5-3-4-9(13)6-10/h3-8H,1-2H3,(H2,14,18)(H,15,16)
InChIKeyCDXWZHHSTHCKAK-UHFFFAOYSA-N
MW286.78 g/mol
LogP1.90
Rot. Bonds5

About N-(1-amino-1-sulfanylidenepropan-2-yl)-2-(3-chlorophenoxy)propanamide

N-(1-amino-1-sulfanylidenepropan-2-yl)-2-(3-chlorophenoxy)propanamide (PubChem CID 62227029) has the molecular formula C12H15ClN2O2S and a molecular weight of 286.78 g/mol. Its IUPAC name is N-(1-amino-1-sulfanylidenepropan-2-yl)-2-(3-chlorophenoxy)propanamide.

Molecular Properties

Compound NameN-(1-amino-1-sulfanylidenepropan-2-yl)-2-(3-chlorophenoxy)propanamide
PubChem CID62227029
Molecular FormulaC12H15ClN2O2S
Molecular Weight286.78 g/mol
Exact Mass286.05
IUPAC NameN-(1-amino-1-sulfanylidenepropan-2-yl)-2-(3-chlorophenoxy)propanamide
SMILESCC(NC(=O)C(C)Oc1cccc(Cl)c1)C(N)=S
InChIInChI=1S/C12H15ClN2O2S/c1-7(11(14)18)15-12(16)8(2)17-10-5-3-4-9(13)6-10/h3-8H,1-2H3,(H2,14,18)(H,15,16)
InChIKeyCDXWZHHSTHCKAK-UHFFFAOYSA-N
XLogP1.90
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 51.90
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

ethyl 2-[2-(3-chlorophenoxy)propanoylamino]propanoate
CID 47368061
2-(3-chlorophenoxy)-N-(3-methylbutan-2-yl)propanamide
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2-(3-chlorophenoxy)propanehydrazide
CID 2832641
(2R)-2-(3-chlorophenoxy)-N-[2-[[(2R)-2-(3-chlorophenoxy)propanoyl]amino]ethyl]propanamide
CID 2165550
N-[(2S)-1-aminopropan-2-yl]-2-(3-chlorophenoxy)propanamide
CID 120505567
(2S)-2-(3-chlorophenoxy)-N-pentan-3-ylpropanamide
CID 94087042
2-(3-chlorophenoxy)-N-(1-cyano-2-methylpropyl)propanamide
CID 63931472
N-(1-amino-4-methylpentan-2-yl)-2-(3-chlorophenoxy)propanamide;hydrochloride
CID 119586806
N-(1-bromo-3-methylbutan-2-yl)-2-(3-chlorophenoxy)propanamide
CID 114316058
N-[1-[4-(carbamoylamino)phenyl]ethyl]-2-(3-chlorophenoxy)propanamide
CID 51115534
(2S)-N-tert-butyl-2-(3-chlorophenoxy)propanamide
CID 966263
(2R)-2-(3-chlorophenoxy)-N-(3-chlorophenyl)propanamide
CID 966245

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-sulfanylidenepropan-2-yl)-2-(3-chlorophenoxy)propanamide?
The IUPAC name of N-(1-amino-1-sulfanylidenepropan-2-yl)-2-(3-chlorophenoxy)propanamide (CID 62227029) is N-(1-amino-1-sulfanylidenepropan-2-yl)-2-(3-chlorophenoxy)propanamide.
What is the SMILES notation for N-(1-amino-1-sulfanylidenepropan-2-yl)-2-(3-chlorophenoxy)propanamide?
The canonical SMILES for N-(1-amino-1-sulfanylidenepropan-2-yl)-2-(3-chlorophenoxy)propanamide is CC(NC(=O)C(C)Oc1cccc(Cl)c1)C(N)=S.
What is the InChIKey of N-(1-amino-1-sulfanylidenepropan-2-yl)-2-(3-chlorophenoxy)propanamide?
The InChIKey is CDXWZHHSTHCKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2S/c1-7(11(14)18)15-12(16)8(2)17-10-5-3-4-9(13)6-10/h3-8H,1-2H3,(H2,14,18)(H,15,16).
What are the key properties of N-(1-amino-1-sulfanylidenepropan-2-yl)-2-(3-chlorophenoxy)propanamide?
N-(1-amino-1-sulfanylidenepropan-2-yl)-2-(3-chlorophenoxy)propanamide has a molecular weight of 286.78 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-sulfanylidenepropan-2-yl)-2-(3-chlorophenoxy)propanamide is sourced from PubChem (CID 62227029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).