5-(2-phenylethoxy)pentanethioamide

C13H19NOS — CID 114996568

IUPAC5-(2-phenylethoxy)pentanethioamide
SMILESNC(=S)CCCCOCCc1ccccc1
InChIInChI=1S/C13H19NOS/c14-13(16)8-4-5-10-15-11-9-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H2,14,16)
InChIKeyKLSBTNIFJHZQQM-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.70
Rot. Bonds8

About 5-(2-phenylethoxy)pentanethioamide

5-(2-phenylethoxy)pentanethioamide (PubChem CID 114996568) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 5-(2-phenylethoxy)pentanethioamide.

Molecular Properties

Compound Name5-(2-phenylethoxy)pentanethioamide
PubChem CID114996568
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name5-(2-phenylethoxy)pentanethioamide
SMILESNC(=S)CCCCOCCc1ccccc1
InChIInChI=1S/C13H19NOS/c14-13(16)8-4-5-10-15-11-9-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H2,14,16)
InChIKeyKLSBTNIFJHZQQM-UHFFFAOYSA-N
XLogP2.70
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

bis[2-[2-(2-phenylethoxy)ethoxy]ethyl] hexanedioate
CID 69172633
2-pentoxyethylbenzene
CID 3022447
8-(8-phenyloctoxy)octylbenzene
CID 56628536
2-(3-fluoropropoxy)ethylbenzene
CID 177433926
2-(2-phenylethoxymethoxy)ethylbenzene
CID 14767491
3-(2-phenylethoxy)propyl prop-2-enoate
CID 141394105
N-[6-(2-phenylethoxy)hexyl]acetamide
CID 67657412
aziridin-2-one;3-(2-phenylethoxy)propanamide
CID 88919974
2-[2-[2-[2-(3-phenylpropoxy)ethoxy]ethoxy]ethoxy]ethanamine
CID 138496429
2-phenylmethoxyethanethioamide;hydrobromide
CID 87846396
N-carbamothioyl-5-phenylpentanamide
CID 154164034
carbamothioic S-acid;O-(2-phenylethyl) carbamothioate
CID 118658866

Frequently Asked Questions

What is the IUPAC name of 5-(2-phenylethoxy)pentanethioamide?
The IUPAC name of 5-(2-phenylethoxy)pentanethioamide (CID 114996568) is 5-(2-phenylethoxy)pentanethioamide.
What is the SMILES notation for 5-(2-phenylethoxy)pentanethioamide?
The canonical SMILES for 5-(2-phenylethoxy)pentanethioamide is NC(=S)CCCCOCCc1ccccc1.
What is the InChIKey of 5-(2-phenylethoxy)pentanethioamide?
The InChIKey is KLSBTNIFJHZQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c14-13(16)8-4-5-10-15-11-9-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H2,14,16).
What are the key properties of 5-(2-phenylethoxy)pentanethioamide?
5-(2-phenylethoxy)pentanethioamide has a molecular weight of 237.37 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylethoxy)pentanethioamide is sourced from PubChem (CID 114996568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).