3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propyl N-ethylcarbamate

C19H31N3O2S — CID 97355608

IUPAC3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propyl N-ethylcarbamate
SMILESCCCSc1ccccc1N1CCN(CCCOC(=O)NCC)CC1
InChIInChI=1S/C19H31N3O2S/c1-3-16-25-18-9-6-5-8-17(18)22-13-11-21(12-14-22)10-7-15-24-19(23)20-4-2/h5-6,8-9H,3-4,7,10-16H2,1-2H3,(H,20,23)
InChIKeyIVGNHUAYBXSWGC-UHFFFAOYSA-N
MW365.54 g/mol
LogP3.45
Rot. Bonds9

About 3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propyl N-ethylcarbamate

3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propyl N-ethylcarbamate (PubChem CID 97355608) has the molecular formula C19H31N3O2S and a molecular weight of 365.54 g/mol. Its IUPAC name is 3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propyl N-ethylcarbamate.

Molecular Properties

Compound Name3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propyl N-ethylcarbamate
PubChem CID97355608
Molecular FormulaC19H31N3O2S
Molecular Weight365.54 g/mol
Exact Mass365.21
IUPAC Name3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propyl N-ethylcarbamate
SMILESCCCSc1ccccc1N1CCN(CCCOC(=O)NCC)CC1
InChIInChI=1S/C19H31N3O2S/c1-3-16-25-18-9-6-5-8-17(18)22-13-11-21(12-14-22)10-7-15-24-19(23)20-4-2/h5-6,8-9H,3-4,7,10-16H2,1-2H3,(H,20,23)
InChIKeyIVGNHUAYBXSWGC-UHFFFAOYSA-N
XLogP3.45
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.54
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[4-(2-propylsulfanylphenyl)piperazin-1-yl]butyl N-ethylcarbamate
CID 97355621
propyl N-[3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride
CID 117067112
3-[6-[4-(2-propylsulfanylphenyl)piperazin-1-yl]hexyl]imidazolidine-2,4-dione
CID 97356524
ethyl N-[3-[4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propyl]carbamate;hydrochloride
CID 117067142
6-[4-(2-ethylsulfanylphenyl)piperazin-1-yl]hexan-1-ol
CID 97355562
methyl N-[3-[4-(2-propan-2-ylsulfanylphenyl)piperazin-1-yl]propyl]carbamate
CID 97355649
2-(aziridin-1-yl)ethyl N-ethylcarbamate
CID 20801404
6-methyl-3-[4-[4-(2-propylsulfanylphenyl)piperazin-1-yl]butyl]-1H-quinazoline-2,4-dione;hydrochloride
CID 67922879
propyl 2-[4-(3-chloropropyl)piperazin-1-yl]benzoate
CID 10616008
2-[4-[4-[(2-oxo-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-6-propylsulfanylbenzaldehyde
CID 126748195
3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate
CID 50896875
pentyl N-[(2S)-2-hydroxy-2-phenylethyl]carbamate
CID 2057392

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propyl N-ethylcarbamate?
The IUPAC name of 3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propyl N-ethylcarbamate (CID 97355608) is 3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propyl N-ethylcarbamate.
What is the SMILES notation for 3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propyl N-ethylcarbamate?
The canonical SMILES for 3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propyl N-ethylcarbamate is CCCSc1ccccc1N1CCN(CCCOC(=O)NCC)CC1.
What is the InChIKey of 3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propyl N-ethylcarbamate?
The InChIKey is IVGNHUAYBXSWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2S/c1-3-16-25-18-9-6-5-8-17(18)22-13-11-21(12-14-22)10-7-15-24-19(23)20-4-2/h5-6,8-9H,3-4,7,10-16H2,1-2H3,(H,20,23).
What are the key properties of 3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propyl N-ethylcarbamate?
3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propyl N-ethylcarbamate has a molecular weight of 365.54 g/mol, XLogP of 3.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-propylsulfanylphenyl)piperazin-1-yl]propyl N-ethylcarbamate is sourced from PubChem (CID 97355608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).