2-(4-carbamothioyl-3-chlorophenoxy)-N,N-diethylpropanamide

C14H19ClN2O2S — CID 102724136

IUPAC2-(4-carbamothioyl-3-chlorophenoxy)-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)C(C)Oc1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C14H19ClN2O2S/c1-4-17(5-2)14(18)9(3)19-10-6-7-11(13(16)20)12(15)8-10/h6-9H,4-5H2,1-3H3,(H2,16,20)
InChIKeySLVFRGSRZCBDNY-UHFFFAOYSA-N
MW314.84 g/mol
LogP2.61
Rot. Bonds6

About 2-(4-carbamothioyl-3-chlorophenoxy)-N,N-diethylpropanamide

2-(4-carbamothioyl-3-chlorophenoxy)-N,N-diethylpropanamide (PubChem CID 102724136) has the molecular formula C14H19ClN2O2S and a molecular weight of 314.84 g/mol. Its IUPAC name is 2-(4-carbamothioyl-3-chlorophenoxy)-N,N-diethylpropanamide.

Molecular Properties

Compound Name2-(4-carbamothioyl-3-chlorophenoxy)-N,N-diethylpropanamide
PubChem CID102724136
Molecular FormulaC14H19ClN2O2S
Molecular Weight314.84 g/mol
Exact Mass314.09
IUPAC Name2-(4-carbamothioyl-3-chlorophenoxy)-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)C(C)Oc1ccc(C(N)=S)c(Cl)c1
InChIInChI=1S/C14H19ClN2O2S/c1-4-17(5-2)14(18)9(3)19-10-6-7-11(13(16)20)12(15)8-10/h6-9H,4-5H2,1-3H3,(H2,16,20)
InChIKeySLVFRGSRZCBDNY-UHFFFAOYSA-N
XLogP2.61
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-2-carbamothioylphenoxy)-N,N-diethylpropanamide
CID 83145220
(2S)-2-(3-chlorophenoxy)-N,N-diethylpropanamide
CID 40538344
2-(4-carbamothioyl-3-chlorophenoxy)-N-(3-methoxypropyl)propanamide
CID 102724132
2-chloro-4-octan-2-yloxybenzenecarbothioamide
CID 55222917
2-[4-[(1S)-1-aminoethyl]phenoxy]-N,N-diethylpropanamide
CID 63367483
2-(4-tert-butylphenoxy)-N,N-diethylpropanamide
CID 19204171
2-chloro-4-(4-chloro-3-ethylphenoxy)benzenecarbothioamide
CID 63518433
2-chloro-4-(2-methoxypropoxy)benzenecarbothioamide
CID 102724196
(2R)-2-(3,5-dimethylphenoxy)-N,N-diethylpropanamide
CID 9173438
2-chloro-4-[2-[di(propan-2-yl)amino]ethoxy]benzenecarbothioamide
CID 115505541
N,N-diethyl-2-(3-methoxyphenoxy)propanamide
CID 19203980
N,N-diethyl-2-(7-hydroxynaphthalen-2-yl)oxypropanamide
CID 43143630

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamothioyl-3-chlorophenoxy)-N,N-diethylpropanamide?
The IUPAC name of 2-(4-carbamothioyl-3-chlorophenoxy)-N,N-diethylpropanamide (CID 102724136) is 2-(4-carbamothioyl-3-chlorophenoxy)-N,N-diethylpropanamide.
What is the SMILES notation for 2-(4-carbamothioyl-3-chlorophenoxy)-N,N-diethylpropanamide?
The canonical SMILES for 2-(4-carbamothioyl-3-chlorophenoxy)-N,N-diethylpropanamide is CCN(CC)C(=O)C(C)Oc1ccc(C(N)=S)c(Cl)c1.
What is the InChIKey of 2-(4-carbamothioyl-3-chlorophenoxy)-N,N-diethylpropanamide?
The InChIKey is SLVFRGSRZCBDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2S/c1-4-17(5-2)14(18)9(3)19-10-6-7-11(13(16)20)12(15)8-10/h6-9H,4-5H2,1-3H3,(H2,16,20).
What are the key properties of 2-(4-carbamothioyl-3-chlorophenoxy)-N,N-diethylpropanamide?
2-(4-carbamothioyl-3-chlorophenoxy)-N,N-diethylpropanamide has a molecular weight of 314.84 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamothioyl-3-chlorophenoxy)-N,N-diethylpropanamide is sourced from PubChem (CID 102724136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).