N-(3-carbamothioylpentan-3-yl)-2-(4-chlorophenoxy)acetamide

C14H19ClN2O2S — CID 61120992

IUPACN-(3-carbamothioylpentan-3-yl)-2-(4-chlorophenoxy)acetamide
SMILESCCC(CC)(NC(=O)COc1ccc(Cl)cc1)C(N)=S
InChIInChI=1S/C14H19ClN2O2S/c1-3-14(4-2,13(16)20)17-12(18)9-19-11-7-5-10(15)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,16,20)(H,17,18)
InChIKeyGGUPTXZBTNREMW-UHFFFAOYSA-N
MW314.84 g/mol
LogP2.68
Rot. Bonds7

About N-(3-carbamothioylpentan-3-yl)-2-(4-chlorophenoxy)acetamide

N-(3-carbamothioylpentan-3-yl)-2-(4-chlorophenoxy)acetamide (PubChem CID 61120992) has the molecular formula C14H19ClN2O2S and a molecular weight of 314.84 g/mol. Its IUPAC name is N-(3-carbamothioylpentan-3-yl)-2-(4-chlorophenoxy)acetamide.

Molecular Properties

Compound NameN-(3-carbamothioylpentan-3-yl)-2-(4-chlorophenoxy)acetamide
PubChem CID61120992
Molecular FormulaC14H19ClN2O2S
Molecular Weight314.84 g/mol
Exact Mass314.09
IUPAC NameN-(3-carbamothioylpentan-3-yl)-2-(4-chlorophenoxy)acetamide
SMILESCCC(CC)(NC(=O)COc1ccc(Cl)cc1)C(N)=S
InChIInChI=1S/C14H19ClN2O2S/c1-3-14(4-2,13(16)20)17-12(18)9-19-11-7-5-10(15)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,16,20)(H,17,18)
InChIKeyGGUPTXZBTNREMW-UHFFFAOYSA-N
XLogP2.68
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.84
LogP ≤ 52.68
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-[1-bromo-2-(bromomethyl)butan-2-yl]-2-(4-chlorophenoxy)acetamide
CID 107868236
1-tert-butyl-3-[[2-(4-chlorophenoxy)acetyl]amino]thiourea
CID 9425491
2-(4-chlorophenoxy)-N-(2-ethyl-2-hydroxybutyl)acetamide
CID 65113681
2-[[2-(3,4-dichlorophenoxy)acetyl]amino]-2-ethylbutanoic acid
CID 79813732
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-2-(4-chlorophenoxy)acetamide
CID 62666128
2-(4-chlorophenoxy)-N-hydroxyacetamide
CID 11183280
N-[(E)-N'-[(E)-[amino-[[2-(4-chlorophenoxy)acetyl]amino]methylidene]amino]carbamimidoyl]-2-(4-chlorophenoxy)acetamide
CID 139571782
2-(4-chlorophenoxy)-N-[2-(propylamino)ethyl]acetamide
CID 62658790
N-[3-(aminomethyl)pentan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 119570960
2-(4-chlorophenoxy)-N-(2-methyl-1-phenylpropan-2-yl)acetamide
CID 84568280
2-(4-chlorophenoxy)-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 39086751
2-(4-chlorophenoxy)-N-(2-hydroxy-2-methylpropyl)acetamide
CID 65110229

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamothioylpentan-3-yl)-2-(4-chlorophenoxy)acetamide?
The IUPAC name of N-(3-carbamothioylpentan-3-yl)-2-(4-chlorophenoxy)acetamide (CID 61120992) is N-(3-carbamothioylpentan-3-yl)-2-(4-chlorophenoxy)acetamide.
What is the SMILES notation for N-(3-carbamothioylpentan-3-yl)-2-(4-chlorophenoxy)acetamide?
The canonical SMILES for N-(3-carbamothioylpentan-3-yl)-2-(4-chlorophenoxy)acetamide is CCC(CC)(NC(=O)COc1ccc(Cl)cc1)C(N)=S.
What is the InChIKey of N-(3-carbamothioylpentan-3-yl)-2-(4-chlorophenoxy)acetamide?
The InChIKey is GGUPTXZBTNREMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2S/c1-3-14(4-2,13(16)20)17-12(18)9-19-11-7-5-10(15)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,16,20)(H,17,18).
What are the key properties of N-(3-carbamothioylpentan-3-yl)-2-(4-chlorophenoxy)acetamide?
N-(3-carbamothioylpentan-3-yl)-2-(4-chlorophenoxy)acetamide has a molecular weight of 314.84 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamothioylpentan-3-yl)-2-(4-chlorophenoxy)acetamide is sourced from PubChem (CID 61120992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).