1-(4-phenylsulfanylbutyl)-3-propylurea

C14H22N2OS — CID 141077267

IUPAC1-(4-phenylsulfanylbutyl)-3-propylurea
SMILESCCCNC(=O)NCCCCSc1ccccc1
InChIInChI=1S/C14H22N2OS/c1-2-10-15-14(17)16-11-6-7-12-18-13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-12H2,1H3,(H2,15,16,17)
InChIKeyCNLOYVNEMZXONY-UHFFFAOYSA-N
MW266.41 g/mol
LogP3.27
Rot. Bonds8

About 1-(4-phenylsulfanylbutyl)-3-propylurea

1-(4-phenylsulfanylbutyl)-3-propylurea (PubChem CID 141077267) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 1-(4-phenylsulfanylbutyl)-3-propylurea.

Molecular Properties

Compound Name1-(4-phenylsulfanylbutyl)-3-propylurea
PubChem CID141077267
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name1-(4-phenylsulfanylbutyl)-3-propylurea
SMILESCCCNC(=O)NCCCCSc1ccccc1
InChIInChI=1S/C14H22N2OS/c1-2-10-15-14(17)16-11-6-7-12-18-13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-12H2,1H3,(H2,15,16,17)
InChIKeyCNLOYVNEMZXONY-UHFFFAOYSA-N
XLogP3.27
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[2-(methoxymethyl)phenyl]methyl]-3-(3-phenylsulfanylpropyl)urea
CID 33389163
1-[(1S)-2-hydroxy-1-phenylethyl]-3-(3-phenylsulfanylpropyl)urea
CID 110005811
nickel;octylsulfanylbenzene
CID 157277722
1-(2-benzylsulfanylethyl)-3-propylurea
CID 94870511
N-(6-hydroxyhexyl)-4-phenylsulfanylbutanamide
CID 103919353
[(6-phenylsulfanylhexylamino)-phosphonomethyl]phosphonic acid
CID 15230159
2-methyl-1-(2-phenylsulfanylethyl)-3-propylguanidine;hydroiodide
CID 111226575
3-phenylsulfanylpropyl(propyl)phosphinic acid
CID 175285888
2-methyl-2-(2-phenylsulfanylethylcarbamoylamino)butanoic acid
CID 79211602
1-(1-hydroxybutan-2-yl)-3-(2-phenylsulfanylethyl)urea
CID 110892414
2-amino-N-(2-phenylsulfanylethyl)hexanamide
CID 54881069
1-propyl-3-tridecylurea
CID 10934987

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylsulfanylbutyl)-3-propylurea?
The IUPAC name of 1-(4-phenylsulfanylbutyl)-3-propylurea (CID 141077267) is 1-(4-phenylsulfanylbutyl)-3-propylurea.
What is the SMILES notation for 1-(4-phenylsulfanylbutyl)-3-propylurea?
The canonical SMILES for 1-(4-phenylsulfanylbutyl)-3-propylurea is CCCNC(=O)NCCCCSc1ccccc1.
What is the InChIKey of 1-(4-phenylsulfanylbutyl)-3-propylurea?
The InChIKey is CNLOYVNEMZXONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-2-10-15-14(17)16-11-6-7-12-18-13-8-4-3-5-9-13/h3-5,8-9H,2,6-7,10-12H2,1H3,(H2,15,16,17).
What are the key properties of 1-(4-phenylsulfanylbutyl)-3-propylurea?
1-(4-phenylsulfanylbutyl)-3-propylurea has a molecular weight of 266.41 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylsulfanylbutyl)-3-propylurea is sourced from PubChem (CID 141077267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).