1-(2,3-dimethylphenyl)-3-[3-(furan-2-ylmethylsulfanyl)propyl]urea

C17H22N2O2S — CID 23607945

IUPAC1-(2,3-dimethylphenyl)-3-[3-(furan-2-ylmethylsulfanyl)propyl]urea
SMILESCc1cccc(NC(=O)NCCCSCc2ccco2)c1C
InChIInChI=1S/C17H22N2O2S/c1-13-6-3-8-16(14(13)2)19-17(20)18-9-5-11-22-12-15-7-4-10-21-15/h3-4,6-8,10H,5,9,11-12H2,1-2H3,(H2,18,19,20)
InChIKeyCBEOEMFDUMLIPG-UHFFFAOYSA-N
MW318.44 g/mol
LogP4.34
Rot. Bonds7

About 1-(2,3-dimethylphenyl)-3-[3-(furan-2-ylmethylsulfanyl)propyl]urea

1-(2,3-dimethylphenyl)-3-[3-(furan-2-ylmethylsulfanyl)propyl]urea (PubChem CID 23607945) has the molecular formula C17H22N2O2S and a molecular weight of 318.44 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[3-(furan-2-ylmethylsulfanyl)propyl]urea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[3-(furan-2-ylmethylsulfanyl)propyl]urea
PubChem CID23607945
Molecular FormulaC17H22N2O2S
Molecular Weight318.44 g/mol
Exact Mass318.14
IUPAC Name1-(2,3-dimethylphenyl)-3-[3-(furan-2-ylmethylsulfanyl)propyl]urea
SMILESCc1cccc(NC(=O)NCCCSCc2ccco2)c1C
InChIInChI=1S/C17H22N2O2S/c1-13-6-3-8-16(14(13)2)19-17(20)18-9-5-11-22-12-15-7-4-10-21-15/h3-4,6-8,10H,5,9,11-12H2,1-2H3,(H2,18,19,20)
InChIKeyCBEOEMFDUMLIPG-UHFFFAOYSA-N
XLogP4.34
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-2-methylphenyl)-3-[3-(furan-2-ylmethylsulfanyl)propyl]urea
CID 23607944
1-(2-fluorophenyl)-3-[3-(furan-2-ylmethylsulfanyl)propyl]urea
CID 23607924
1-(4-fluorophenyl)-3-[3-(furan-2-ylmethylsulfanyl)propyl]urea
CID 23607946
N-(3-amino-2-methylphenyl)-4-(furan-2-ylmethylsulfanyl)butanamide
CID 28979227
1-(2,3-dimethylphenyl)-3-[2-(3-hydroxypropylsulfanyl)ethyl]urea
CID 111105028
1-(2-fluorophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea
CID 17409766
1-(3-chloro-4-methylphenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea
CID 5146775
(2R)-2-(2,3-dimethylphenoxy)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]propanamide
CID 28635367
1-(2,3-dimethylphenyl)-3-(2-hydroxyethyl)urea
CID 47238057
1-(4-bromophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea
CID 74225838
1-(4-cyanophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea
CID 3518746
1-(2,3-dimethylphenyl)-3-(3-methylbutyl)urea
CID 47192192

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[3-(furan-2-ylmethylsulfanyl)propyl]urea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[3-(furan-2-ylmethylsulfanyl)propyl]urea (CID 23607945) is 1-(2,3-dimethylphenyl)-3-[3-(furan-2-ylmethylsulfanyl)propyl]urea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[3-(furan-2-ylmethylsulfanyl)propyl]urea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[3-(furan-2-ylmethylsulfanyl)propyl]urea is Cc1cccc(NC(=O)NCCCSCc2ccco2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[3-(furan-2-ylmethylsulfanyl)propyl]urea?
The InChIKey is CBEOEMFDUMLIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2S/c1-13-6-3-8-16(14(13)2)19-17(20)18-9-5-11-22-12-15-7-4-10-21-15/h3-4,6-8,10H,5,9,11-12H2,1-2H3,(H2,18,19,20).
What are the key properties of 1-(2,3-dimethylphenyl)-3-[3-(furan-2-ylmethylsulfanyl)propyl]urea?
1-(2,3-dimethylphenyl)-3-[3-(furan-2-ylmethylsulfanyl)propyl]urea has a molecular weight of 318.44 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[3-(furan-2-ylmethylsulfanyl)propyl]urea is sourced from PubChem (CID 23607945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).