1-(4-cyanophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea

C15H15N3O2S — CID 3518746

IUPAC1-(4-cyanophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea
SMILESN#Cc1ccc(NC(=O)NCCSCc2ccco2)cc1
InChIInChI=1S/C15H15N3O2S/c16-10-12-3-5-13(6-4-12)18-15(19)17-7-9-21-11-14-2-1-8-20-14/h1-6,8H,7,9,11H2,(H2,17,18,19)
InChIKeyWTFHNKGRCUKGHH-UHFFFAOYSA-N
MW301.37 g/mol
LogP3.21
Rot. Bonds6

About 1-(4-cyanophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea

1-(4-cyanophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea (PubChem CID 3518746) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea
PubChem CID3518746
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC Name1-(4-cyanophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea
SMILESN#Cc1ccc(NC(=O)NCCSCc2ccco2)cc1
InChIInChI=1S/C15H15N3O2S/c16-10-12-3-5-13(6-4-12)18-15(19)17-7-9-21-11-14-2-1-8-20-14/h1-6,8H,7,9,11H2,(H2,17,18,19)
InChIKeyWTFHNKGRCUKGHH-UHFFFAOYSA-N
XLogP3.21
TPSA78.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea
CID 74225838
1-(4-fluorophenyl)-3-[3-(furan-2-ylmethylsulfanyl)propyl]urea
CID 23607946
1-(3-chloro-4-methylphenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea
CID 5146775
1-(2-fluorophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea
CID 17409766
N-(4-cyanophenyl)-2-(furan-2-ylmethylsulfanyl)propanamide
CID 43082939
1-(4-bromophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea
CID 3771523
4-[2-(furan-2-ylmethylsulfanyl)acetyl]benzonitrile
CID 43225023
1-(2-fluorophenyl)-3-[3-(furan-2-ylmethylsulfanyl)propyl]urea
CID 23607924
1-(4-aminophenyl)-3-[2-(furan-2-yl)ethyl]urea
CID 54954990
1-(4-cyanophenyl)-3-[2-(dimethylamino)-2-(furan-2-yl)ethyl]urea
CID 84515229
1-(2,3-dimethylphenyl)-3-[3-(furan-2-ylmethylsulfanyl)propyl]urea
CID 23607945
1-ethyl-3-[2-(furan-2-ylmethylsulfanyl)ethyl]thiourea
CID 8769278

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea?
The IUPAC name of 1-(4-cyanophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea (CID 3518746) is 1-(4-cyanophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea?
The canonical SMILES for 1-(4-cyanophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea is N#Cc1ccc(NC(=O)NCCSCc2ccco2)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea?
The InChIKey is WTFHNKGRCUKGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c16-10-12-3-5-13(6-4-12)18-15(19)17-7-9-21-11-14-2-1-8-20-14/h1-6,8H,7,9,11H2,(H2,17,18,19).
What are the key properties of 1-(4-cyanophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea?
1-(4-cyanophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea has a molecular weight of 301.37 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea is sourced from PubChem (CID 3518746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).