1-[(3-chlorophenyl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-methylurea

C18H20ClFN2OS — CID 55589994

IUPAC1-[(3-chlorophenyl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-methylurea
SMILESCN(Cc1cccc(Cl)c1)C(=O)NCCSCc1ccccc1F
InChIInChI=1S/C18H20ClFN2OS/c1-22(12-14-5-4-7-16(19)11-14)18(23)21-9-10-24-13-15-6-2-3-8-17(15)20/h2-8,11H,9-10,12-13H2,1H3,(H,21,23)
InChIKeyWDFMDRLXNQDURI-UHFFFAOYSA-N
MW366.89 g/mol
LogP4.55
Rot. Bonds7

About 1-[(3-chlorophenyl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-methylurea

1-[(3-chlorophenyl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-methylurea (PubChem CID 55589994) has the molecular formula C18H20ClFN2OS and a molecular weight of 366.89 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-methylurea.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-methylurea
PubChem CID55589994
Molecular FormulaC18H20ClFN2OS
Molecular Weight366.89 g/mol
Exact Mass366.10
IUPAC Name1-[(3-chlorophenyl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-methylurea
SMILESCN(Cc1cccc(Cl)c1)C(=O)NCCSCc1ccccc1F
InChIInChI=1S/C18H20ClFN2OS/c1-22(12-14-5-4-7-16(19)11-14)18(23)21-9-10-24-13-15-6-2-3-8-17(15)20/h2-8,11H,9-10,12-13H2,1H3,(H,21,23)
InChIKeyWDFMDRLXNQDURI-UHFFFAOYSA-N
XLogP4.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-Chlorophenyl)methyl]-3-{[(3-chlorophenyl)methyl]sulfanyl}propanamide
CID 4219372
N-[(2-Chloro-4-fluorophenyl)methyl]-3-{[(2-chlorophenyl)methyl]sulfanyl}propanamide
CID 4987746
N-[(2-Chloro-4-fluorophenyl)methyl]-3-{[(4-methylphenyl)methyl]sulfanyl}propanamide
CID 4086398
N-[(2-Chloro-4-fluorophenyl)methyl]-3-{[(3-chlorophenyl)methyl]sulfanyl}propanamide
CID 5057437
N-(2-chlorobenzyl)-2-[(2-chloro-6-fluorobenzyl)sulfanyl]acetamide
CID 2243462
N-[(2-Chloro-4-fluorophenyl)methyl]-3-{[(2-fluorophenyl)methyl]sulfanyl}propanamide
CID 5053575
(2R)-2-(4-chlorophenyl)-N-methyl-1,3-thiazolidine-3-carboxamide
CID 44360363
1-(2-(2-Chlorophenyl)-2-(dimethylamino)ethyl)-3-(4-fluorobenzyl)urea
CID 45504539
4-(3-chlorophenyl)-6-hexylsulfanyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 118720159
1-[(3-Chlorophenyl)methyl]-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]urea
CID 133875323
1-[2-(3-Chlorophenyl)ethyl]-3-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]urea
CID 133875345
1-Benzyl-3-(3-methylsulfanylpropyl)-1-(2-phenylethyl)urea
CID 172438430

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-methylurea?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-methylurea (CID 55589994) is 1-[(3-chlorophenyl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-methylurea.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-methylurea?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-methylurea is CN(Cc1cccc(Cl)c1)C(=O)NCCSCc1ccccc1F.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-methylurea?
The InChIKey is WDFMDRLXNQDURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2OS/c1-22(12-14-5-4-7-16(19)11-14)18(23)21-9-10-24-13-15-6-2-3-8-17(15)20/h2-8,11H,9-10,12-13H2,1H3,(H,21,23).
What are the key properties of 1-[(3-chlorophenyl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-methylurea?
1-[(3-chlorophenyl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-methylurea has a molecular weight of 366.89 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-1-methylurea is sourced from PubChem (CID 55589994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).