pentyl 2-[(2-ethoxyphenyl)carbamothioylamino]acetate

C16H24N2O3S — CID 3736151

IUPACpentyl 2-[(2-ethoxyphenyl)carbamothioylamino]acetate
SMILESCCCCCOC(=O)CNC(=S)Nc1ccccc1OCC
InChIInChI=1S/C16H24N2O3S/c1-3-5-8-11-21-15(19)12-17-16(22)18-13-9-6-7-10-14(13)20-4-2/h6-7,9-10H,3-5,8,11-12H2,1-2H3,(H2,17,18,22)
InChIKeyULBPKNSJIMDVKZ-UHFFFAOYSA-N
MW324.45 g/mol
LogP3.11
Rot. Bonds9

About pentyl 2-[(2-ethoxyphenyl)carbamothioylamino]acetate

pentyl 2-[(2-ethoxyphenyl)carbamothioylamino]acetate (PubChem CID 3736151) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is pentyl 2-[(2-ethoxyphenyl)carbamothioylamino]acetate.

Molecular Properties

Compound Namepentyl 2-[(2-ethoxyphenyl)carbamothioylamino]acetate
PubChem CID3736151
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Namepentyl 2-[(2-ethoxyphenyl)carbamothioylamino]acetate
SMILESCCCCCOC(=O)CNC(=S)Nc1ccccc1OCC
InChIInChI=1S/C16H24N2O3S/c1-3-5-8-11-21-15(19)12-17-16(22)18-13-9-6-7-10-14(13)20-4-2/h6-7,9-10H,3-5,8,11-12H2,1-2H3,(H2,17,18,22)
InChIKeyULBPKNSJIMDVKZ-UHFFFAOYSA-N
XLogP3.11
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 53.11
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

1-decyl-3-(2-ethoxyphenyl)thiourea
CID 19651220
1-dodecyl-3-(2-ethoxyphenyl)thiourea
CID 19651397
N-[(2-ethoxyphenyl)carbamothioyl]-4-heptoxybenzamide
CID 4950954
pentyl 2-(2-phenylethylcarbamothioylamino)acetate
CID 3847977
pentyl 2-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]acetate
CID 3736152
N-(2-ethoxyphenyl)-4-heptoxybenzamide
CID 4950665
2-phenylethyl 4-[(2-ethoxyphenyl)carbamothioylamino]-4-oxobutanoate
CID 4947317
N-(2-ethoxyphenyl)octanamide
CID 4158866
1-(2-ethoxyphenyl)-3-(2-methylbutan-2-yl)thiourea
CID 19652810
N-[(2-ethoxyphenyl)carbamothioyl]-4-phenoxybutanamide
CID 19188354
[2-(2-ethoxyanilino)-2-oxoethyl] 4-hexoxybenzoate
CID 7574754
4-hexoxy-N-[[2-(2-phenoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17131060

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[(2-ethoxyphenyl)carbamothioylamino]acetate?
The IUPAC name of pentyl 2-[(2-ethoxyphenyl)carbamothioylamino]acetate (CID 3736151) is pentyl 2-[(2-ethoxyphenyl)carbamothioylamino]acetate.
What is the SMILES notation for pentyl 2-[(2-ethoxyphenyl)carbamothioylamino]acetate?
The canonical SMILES for pentyl 2-[(2-ethoxyphenyl)carbamothioylamino]acetate is CCCCCOC(=O)CNC(=S)Nc1ccccc1OCC.
What is the InChIKey of pentyl 2-[(2-ethoxyphenyl)carbamothioylamino]acetate?
The InChIKey is ULBPKNSJIMDVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-3-5-8-11-21-15(19)12-17-16(22)18-13-9-6-7-10-14(13)20-4-2/h6-7,9-10H,3-5,8,11-12H2,1-2H3,(H2,17,18,22).
What are the key properties of pentyl 2-[(2-ethoxyphenyl)carbamothioylamino]acetate?
pentyl 2-[(2-ethoxyphenyl)carbamothioylamino]acetate has a molecular weight of 324.45 g/mol, XLogP of 3.11, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[(2-ethoxyphenyl)carbamothioylamino]acetate is sourced from PubChem (CID 3736151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).