2-(2,4-dichlorophenoxy)-N-(pyrrolidine-1-carbothioyl)propanamide

C14H16Cl2N2O2S — CID 5191764

IUPAC2-(2,4-dichlorophenoxy)-N-(pyrrolidine-1-carbothioyl)propanamide
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)N1CCCC1
InChIInChI=1S/C14H16Cl2N2O2S/c1-9(20-12-5-4-10(15)8-11(12)16)13(19)17-14(21)18-6-2-3-7-18/h4-5,8-9H,2-3,6-7H2,1H3,(H,17,19,21)
InChIKeyZSPIQCSBABXIPF-UHFFFAOYSA-N
MW347.27 g/mol
LogP3.26
Rot. Bonds3

About 2-(2,4-dichlorophenoxy)-N-(pyrrolidine-1-carbothioyl)propanamide

2-(2,4-dichlorophenoxy)-N-(pyrrolidine-1-carbothioyl)propanamide (PubChem CID 5191764) has the molecular formula C14H16Cl2N2O2S and a molecular weight of 347.27 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-(pyrrolidine-1-carbothioyl)propanamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-(pyrrolidine-1-carbothioyl)propanamide
PubChem CID5191764
Molecular FormulaC14H16Cl2N2O2S
Molecular Weight347.27 g/mol
Exact Mass346.03
IUPAC Name2-(2,4-dichlorophenoxy)-N-(pyrrolidine-1-carbothioyl)propanamide
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)N1CCCC1
InChIInChI=1S/C14H16Cl2N2O2S/c1-9(20-12-5-4-10(15)8-11(12)16)13(19)17-14(21)18-6-2-3-7-18/h4-5,8-9H,2-3,6-7H2,1H3,(H,17,19,21)
InChIKeyZSPIQCSBABXIPF-UHFFFAOYSA-N
XLogP3.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 53.26
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-(2,4-dichlorophenoxy)-N-[4-(piperidine-1-carbonyl)phenyl]propanamide
CID 43878151
2-(2,4-dichlorophenoxy)-N-(2-methylpropylcarbamothioyl)propanamide
CID 3607106
methyl 1-[2-(2,4-dichlorophenoxy)propanoyl]piperidine-3-carboxylate
CID 108731321
1-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]-3-methylthiourea
CID 40640579
(2R)-N-cyclopropyl-2-(2,4-dichlorophenoxy)propanamide
CID 898786
(2S)-N-cyclopropyl-2-(2,4-dichlorophenoxy)propanamide
CID 898785
N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-2-(2,4-dichlorophenoxy)propanamide
CID 4500273
(2S)-N-(2-adamantylcarbamothioyl)-2-(2,4-dichlorophenoxy)propanamide
CID 27059827
(2S)-2-(2,4-dichlorophenoxy)-N-[[4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]hydrazinylidene]cyclohexylidene]amino]propanamide
CID 124538015
(2R)-2-(2,4-dichlorophenoxy)-N-[[4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]hydrazinylidene]cyclohexylidene]amino]propanamide
CID 124538013
N-(cyclododecylideneamino)-2-(2,4-dichlorophenoxy)propanamide
CID 4220293
(2R)-2-(2,4-dichlorophenoxy)-N-ethoxypropanamide
CID 30690113

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-(pyrrolidine-1-carbothioyl)propanamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-(pyrrolidine-1-carbothioyl)propanamide (CID 5191764) is 2-(2,4-dichlorophenoxy)-N-(pyrrolidine-1-carbothioyl)propanamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-(pyrrolidine-1-carbothioyl)propanamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-(pyrrolidine-1-carbothioyl)propanamide is CC(Oc1ccc(Cl)cc1Cl)C(=O)NC(=S)N1CCCC1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-(pyrrolidine-1-carbothioyl)propanamide?
The InChIKey is ZSPIQCSBABXIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O2S/c1-9(20-12-5-4-10(15)8-11(12)16)13(19)17-14(21)18-6-2-3-7-18/h4-5,8-9H,2-3,6-7H2,1H3,(H,17,19,21).
What are the key properties of 2-(2,4-dichlorophenoxy)-N-(pyrrolidine-1-carbothioyl)propanamide?
2-(2,4-dichlorophenoxy)-N-(pyrrolidine-1-carbothioyl)propanamide has a molecular weight of 347.27 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N-(pyrrolidine-1-carbothioyl)propanamide is sourced from PubChem (CID 5191764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).