2-(4-carbamothioyl-3-chlorophenoxy)-N-(3-methoxypropyl)propanamide

C14H19ClN2O3S — CID 102724132

IUPAC2-(4-carbamothioyl-3-chlorophenoxy)-N-(3-methoxypropyl)propanamide
SMILESCOCCCNC(=O)C(C)Oc1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C14H19ClN2O3S/c1-9(14(18)17-6-3-7-19-2)20-10-4-5-11(13(16)21)12(15)8-10/h4-5,8-9H,3,6-7H2,1-2H3,(H2,16,21)(H,17,18)
InChIKeyGAQOQNHEQCDSPM-UHFFFAOYSA-N
MW330.84 g/mol
LogP1.89
Rot. Bonds8

About 2-(4-carbamothioyl-3-chlorophenoxy)-N-(3-methoxypropyl)propanamide

2-(4-carbamothioyl-3-chlorophenoxy)-N-(3-methoxypropyl)propanamide (PubChem CID 102724132) has the molecular formula C14H19ClN2O3S and a molecular weight of 330.84 g/mol. Its IUPAC name is 2-(4-carbamothioyl-3-chlorophenoxy)-N-(3-methoxypropyl)propanamide.

Molecular Properties

Compound Name2-(4-carbamothioyl-3-chlorophenoxy)-N-(3-methoxypropyl)propanamide
PubChem CID102724132
Molecular FormulaC14H19ClN2O3S
Molecular Weight330.84 g/mol
Exact Mass330.08
IUPAC Name2-(4-carbamothioyl-3-chlorophenoxy)-N-(3-methoxypropyl)propanamide
SMILESCOCCCNC(=O)C(C)Oc1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C14H19ClN2O3S/c1-9(14(18)17-6-3-7-19-2)20-10-4-5-11(13(16)21)12(15)8-10/h4-5,8-9H,3,6-7H2,1-2H3,(H2,16,21)(H,17,18)
InChIKeyGAQOQNHEQCDSPM-UHFFFAOYSA-N
XLogP1.89
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-3-methylphenoxy)-N-(3-methoxypropyl)propanamide
CID 53288853
2-(4-carbamothioylphenoxy)-N-(2-methoxyethyl)propanamide
CID 43116881
2-[4-[(1S)-1-aminoethyl]phenoxy]-N-(3-methoxypropyl)propanamide
CID 63367457
2-(4-bromophenoxy)-N-(3-methoxypropyl)propanamide
CID 43083158
(2S)-2-(3-methoxyphenoxy)-N-(3-methoxypropyl)propanamide
CID 92673516
2-(4-carbamothioyl-3-chlorophenoxy)-N,N-diethylpropanamide
CID 102724136
2-[4-(2-aminopropyl)phenoxy]-N-(3-methoxypropyl)propanamide
CID 60906628
2-[4-[(1R)-1-aminopropyl]phenoxy]-N-(3-methoxypropyl)propanamide
CID 78930257
2-[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]-N-(3-methoxypropyl)propanamide
CID 107718364
2-(3-hydroxyphenoxy)-N-(3-methoxypropyl)propanamide
CID 43326339
(2S)-2-(2-chlorophenoxy)-N-(3-methoxypropyl)propanamide
CID 42561381
2-[3-[(1R)-1-aminoethyl]phenoxy]-N-(3-methoxypropyl)propanamide
CID 78937481

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamothioyl-3-chlorophenoxy)-N-(3-methoxypropyl)propanamide?
The IUPAC name of 2-(4-carbamothioyl-3-chlorophenoxy)-N-(3-methoxypropyl)propanamide (CID 102724132) is 2-(4-carbamothioyl-3-chlorophenoxy)-N-(3-methoxypropyl)propanamide.
What is the SMILES notation for 2-(4-carbamothioyl-3-chlorophenoxy)-N-(3-methoxypropyl)propanamide?
The canonical SMILES for 2-(4-carbamothioyl-3-chlorophenoxy)-N-(3-methoxypropyl)propanamide is COCCCNC(=O)C(C)Oc1ccc(C(N)=S)c(Cl)c1.
What is the InChIKey of 2-(4-carbamothioyl-3-chlorophenoxy)-N-(3-methoxypropyl)propanamide?
The InChIKey is GAQOQNHEQCDSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3S/c1-9(14(18)17-6-3-7-19-2)20-10-4-5-11(13(16)21)12(15)8-10/h4-5,8-9H,3,6-7H2,1-2H3,(H2,16,21)(H,17,18).
What are the key properties of 2-(4-carbamothioyl-3-chlorophenoxy)-N-(3-methoxypropyl)propanamide?
2-(4-carbamothioyl-3-chlorophenoxy)-N-(3-methoxypropyl)propanamide has a molecular weight of 330.84 g/mol, XLogP of 1.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamothioyl-3-chlorophenoxy)-N-(3-methoxypropyl)propanamide is sourced from PubChem (CID 102724132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).