pentyl 2-(2-phenylethylcarbamothioylamino)acetate

C16H24N2O2S — CID 3847977

IUPACpentyl 2-(2-phenylethylcarbamothioylamino)acetate
SMILESCCCCCOC(=O)CNC(=S)NCCc1ccccc1
InChIInChI=1S/C16H24N2O2S/c1-2-3-7-12-20-15(19)13-18-16(21)17-11-10-14-8-5-4-6-9-14/h4-6,8-9H,2-3,7,10-13H2,1H3,(H2,17,18,21)
InChIKeyOHXBNZFQWRGOOW-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.43
Rot. Bonds9

About pentyl 2-(2-phenylethylcarbamothioylamino)acetate

pentyl 2-(2-phenylethylcarbamothioylamino)acetate (PubChem CID 3847977) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is pentyl 2-(2-phenylethylcarbamothioylamino)acetate.

Molecular Properties

Compound Namepentyl 2-(2-phenylethylcarbamothioylamino)acetate
PubChem CID3847977
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Namepentyl 2-(2-phenylethylcarbamothioylamino)acetate
SMILESCCCCCOC(=O)CNC(=S)NCCc1ccccc1
InChIInChI=1S/C16H24N2O2S/c1-2-3-7-12-20-15(19)13-18-16(21)17-11-10-14-8-5-4-6-9-14/h4-6,8-9H,2-3,7,10-13H2,1H3,(H2,17,18,21)
InChIKeyOHXBNZFQWRGOOW-UHFFFAOYSA-N
XLogP2.43
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

heptyl 2-oxo-2-(2-phenylethylamino)acetate
CID 6421927
butyl 2-(2-phenylethylamino)acetate
CID 60679601
pentyl 2-[(2-ethoxyphenyl)carbamothioylamino]acetate
CID 3736151
butyl (3S)-3-amino-4-oxo-4-(2-phenylethylamino)butanoate
CID 165343799
2-phenylethyl 4-(hexadecylcarbamothioylamino)-4-oxobutanoate
CID 4947100
N-(2-phenylethylcarbamothioyl)heptanamide
CID 54789032
3-phenylpropyl 4-oxo-4-(2-phenylethylcarbamothioylamino)butanoate
CID 4934614
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
5-phenylpentyl octanoate
CID 102283660
1-O-decyl 5-O-(2-phenylethyl) pentanedioate
CID 91703319
1-O-nonyl 5-O-(2-phenylethyl) pentanedioate
CID 91703318
decyl 5-phenylpentanoate
CID 91723581

Frequently Asked Questions

What is the IUPAC name of pentyl 2-(2-phenylethylcarbamothioylamino)acetate?
The IUPAC name of pentyl 2-(2-phenylethylcarbamothioylamino)acetate (CID 3847977) is pentyl 2-(2-phenylethylcarbamothioylamino)acetate.
What is the SMILES notation for pentyl 2-(2-phenylethylcarbamothioylamino)acetate?
The canonical SMILES for pentyl 2-(2-phenylethylcarbamothioylamino)acetate is CCCCCOC(=O)CNC(=S)NCCc1ccccc1.
What is the InChIKey of pentyl 2-(2-phenylethylcarbamothioylamino)acetate?
The InChIKey is OHXBNZFQWRGOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-2-3-7-12-20-15(19)13-18-16(21)17-11-10-14-8-5-4-6-9-14/h4-6,8-9H,2-3,7,10-13H2,1H3,(H2,17,18,21).
What are the key properties of pentyl 2-(2-phenylethylcarbamothioylamino)acetate?
pentyl 2-(2-phenylethylcarbamothioylamino)acetate has a molecular weight of 308.45 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-(2-phenylethylcarbamothioylamino)acetate is sourced from PubChem (CID 3847977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).