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

C15H17ClN2O2S — CID 5146775

IUPAC1-(3-chloro-4-methylphenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea
SMILESCc1ccc(NC(=O)NCCSCc2ccco2)cc1Cl
InChIInChI=1S/C15H17ClN2O2S/c1-11-4-5-12(9-14(11)16)18-15(19)17-6-8-21-10-13-3-2-7-20-13/h2-5,7,9H,6,8,10H2,1H3,(H2,17,18,19)
InChIKeyDQZHKFMPRAAVRD-UHFFFAOYSA-N
MW324.83 g/mol
LogP4.30
Rot. Bonds6

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

1-(3-chloro-4-methylphenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea (PubChem CID 5146775) has the molecular formula C15H17ClN2O2S and a molecular weight of 324.83 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea
PubChem CID5146775
Molecular FormulaC15H17ClN2O2S
Molecular Weight324.83 g/mol
Exact Mass324.07
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea
SMILESCc1ccc(NC(=O)NCCSCc2ccco2)cc1Cl
InChIInChI=1S/C15H17ClN2O2S/c1-11-4-5-12(9-14(11)16)18-15(19)17-6-8-21-10-13-3-2-7-20-13/h2-5,7,9H,6,8,10H2,1H3,(H2,17,18,19)
InChIKeyDQZHKFMPRAAVRD-UHFFFAOYSA-N
XLogP4.30
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 54.30
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-4-methylphenyl)-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]urea
CID 5082818
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-(3-chloro-2-methylphenyl)-3-[3-(furan-2-ylmethylsulfanyl)propyl]urea
CID 23607944
1-(4-fluorophenyl)-3-[3-(furan-2-ylmethylsulfanyl)propyl]urea
CID 23607946
1-(3-chloro-4-methylphenyl)-3-[2-(furan-2-yl)-2-hydroxyethyl]urea
CID 86980282
1-(2,3-dimethylphenyl)-3-[3-(furan-2-ylmethylsulfanyl)propyl]urea
CID 23607945
1-(2-fluorophenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea
CID 17409766
1-(2-benzylsulfanylethyl)-3-(3,4-dichlorophenyl)urea
CID 100569621
2-(2-chloro-5-methylphenoxy)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide
CID 18113714
1-(3-chloro-4-methylphenyl)-3-(3-oxobutyl)urea
CID 108894961
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide
CID 3154152

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea (CID 5146775) is 1-(3-chloro-4-methylphenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea is Cc1ccc(NC(=O)NCCSCc2ccco2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea?
The InChIKey is DQZHKFMPRAAVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2S/c1-11-4-5-12(9-14(11)16)18-15(19)17-6-8-21-10-13-3-2-7-20-13/h2-5,7,9H,6,8,10H2,1H3,(H2,17,18,19).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea?
1-(3-chloro-4-methylphenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea has a molecular weight of 324.83 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[2-(furan-2-ylmethylsulfanyl)ethyl]urea is sourced from PubChem (CID 5146775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).