[4-[1-(5-methylsulfanylpentylamino)ethyl]phenyl]urea

C15H25N3OS — CID 104926294

IUPAC[4-[1-(5-methylsulfanylpentylamino)ethyl]phenyl]urea
SMILESCSCCCCCNC(C)c1ccc(NC(N)=O)cc1
InChIInChI=1S/C15H25N3OS/c1-12(17-10-4-3-5-11-20-2)13-6-8-14(9-7-13)18-15(16)19/h6-9,12,17H,3-5,10-11H2,1-2H3,(H3,16,18,19)
InChIKeySMAFDOFPZXYVPV-UHFFFAOYSA-N
MW295.45 g/mol
LogP3.36
Rot. Bonds9

About [4-[1-(5-methylsulfanylpentylamino)ethyl]phenyl]urea

[4-[1-(5-methylsulfanylpentylamino)ethyl]phenyl]urea (PubChem CID 104926294) has the molecular formula C15H25N3OS and a molecular weight of 295.45 g/mol. Its IUPAC name is [4-[1-(5-methylsulfanylpentylamino)ethyl]phenyl]urea.

Molecular Properties

Compound Name[4-[1-(5-methylsulfanylpentylamino)ethyl]phenyl]urea
PubChem CID104926294
Molecular FormulaC15H25N3OS
Molecular Weight295.45 g/mol
Exact Mass295.17
IUPAC Name[4-[1-(5-methylsulfanylpentylamino)ethyl]phenyl]urea
SMILESCSCCCCCNC(C)c1ccc(NC(N)=O)cc1
InChIInChI=1S/C15H25N3OS/c1-12(17-10-4-3-5-11-20-2)13-6-8-14(9-7-13)18-15(16)19/h6-9,12,17H,3-5,10-11H2,1-2H3,(H3,16,18,19)
InChIKeySMAFDOFPZXYVPV-UHFFFAOYSA-N
XLogP3.36
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.45
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-[(2-methyl-3-methylsulfanylpropyl)amino]ethyl]phenyl]urea
CID 63983873
[4-[1-[3-(diethylamino)propylamino]ethyl]phenyl]urea
CID 43763193
N-[(1R)-1-(4-methylphenyl)ethyl]-4-methylsulfanylbutan-1-amine
CID 103088204
[4-[1-[2-(dimethylamino)ethylamino]ethyl]phenyl]urea
CID 43754835
[4-[1-(2-methylsulfanylpropylamino)ethyl]phenyl]urea
CID 113349040
5-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]pentan-1-amine
CID 104926336
4-methylsulfanyl-N-(1-phenylethyl)butan-1-amine
CID 115668102
[4-[1-(2-phenylethylamino)ethyl]phenyl]urea
CID 43749979
4-methylsulfanyl-N-[(1S)-1-pyridin-4-ylethyl]butan-1-amine
CID 103088256
N-[1-(3,4-dimethoxyphenyl)ethyl]-5-methylsulfanylpentan-1-amine
CID 104926310
N-[1-(3,4-difluorophenyl)ethyl]-6-methylsulfanylhexan-1-amine
CID 104537272
N-[1-(4-fluorophenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 43180866

Frequently Asked Questions

What is the IUPAC name of [4-[1-(5-methylsulfanylpentylamino)ethyl]phenyl]urea?
The IUPAC name of [4-[1-(5-methylsulfanylpentylamino)ethyl]phenyl]urea (CID 104926294) is [4-[1-(5-methylsulfanylpentylamino)ethyl]phenyl]urea.
What is the SMILES notation for [4-[1-(5-methylsulfanylpentylamino)ethyl]phenyl]urea?
The canonical SMILES for [4-[1-(5-methylsulfanylpentylamino)ethyl]phenyl]urea is CSCCCCCNC(C)c1ccc(NC(N)=O)cc1.
What is the InChIKey of [4-[1-(5-methylsulfanylpentylamino)ethyl]phenyl]urea?
The InChIKey is SMAFDOFPZXYVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3OS/c1-12(17-10-4-3-5-11-20-2)13-6-8-14(9-7-13)18-15(16)19/h6-9,12,17H,3-5,10-11H2,1-2H3,(H3,16,18,19).
What are the key properties of [4-[1-(5-methylsulfanylpentylamino)ethyl]phenyl]urea?
[4-[1-(5-methylsulfanylpentylamino)ethyl]phenyl]urea has a molecular weight of 295.45 g/mol, XLogP of 3.36, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(5-methylsulfanylpentylamino)ethyl]phenyl]urea is sourced from PubChem (CID 104926294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).