1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(2-methoxyphenyl)urea

C17H18Cl2N2O2S — CID 100747065

IUPAC1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)NCCSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H18Cl2N2O2S/c1-23-16-5-3-2-4-15(16)21-17(22)20-8-9-24-11-12-6-7-13(18)14(19)10-12/h2-7,10H,8-9,11H2,1H3,(H2,20,21,22)
InChIKeyZPBSJCSAFIJZEF-UHFFFAOYSA-N
MW385.32 g/mol
LogP5.06
Rot. Bonds7

About 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(2-methoxyphenyl)urea

1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(2-methoxyphenyl)urea (PubChem CID 100747065) has the molecular formula C17H18Cl2N2O2S and a molecular weight of 385.32 g/mol. Its IUPAC name is 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(2-methoxyphenyl)urea
PubChem CID100747065
Molecular FormulaC17H18Cl2N2O2S
Molecular Weight385.32 g/mol
Exact Mass384.05
IUPAC Name1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(2-methoxyphenyl)urea
SMILESCOc1ccccc1NC(=O)NCCSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H18Cl2N2O2S/c1-23-16-5-3-2-4-15(16)21-17(22)20-8-9-24-11-12-6-7-13(18)14(19)10-12/h2-7,10H,8-9,11H2,1H3,(H2,20,21,22)
InChIKeyZPBSJCSAFIJZEF-UHFFFAOYSA-N
XLogP5.06
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.32
LogP ≤ 55.06
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-[(3,4-dichlorophenyl)methyl]-3-(2-methoxyphenyl)urea
CID 3844619
1-(2-benzylsulfanylethyl)-3-(5-chloro-2,4-dimethoxyphenyl)urea
CID 3817217
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 34501172
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(2-methoxyphenyl)urea
CID 27871847
1-(2-benzylsulfanylethyl)-3-(3,4-dichlorophenyl)urea
CID 100569621
(2R)-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-methoxyphenoxy)propanamide
CID 92684620
(2R)-2-[(3,4-dichlorophenyl)methylsulfonyl]-N-(2-methoxyphenyl)propanamide
CID 51946841
3-[(3,4-dichlorophenyl)methylsulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 8798879
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(2,3-dimethylphenoxy)butanamide
CID 46771366
1-(2-methoxyphenyl)-3-(2-pyridin-4-ylethyl)urea
CID 974359
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 43881464
(2S)-N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(2-methoxyphenoxy)propanamide
CID 9173320

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(2-methoxyphenyl)urea?
The IUPAC name of 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(2-methoxyphenyl)urea (CID 100747065) is 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(2-methoxyphenyl)urea.
What is the SMILES notation for 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(2-methoxyphenyl)urea?
The canonical SMILES for 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(2-methoxyphenyl)urea is COc1ccccc1NC(=O)NCCSCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(2-methoxyphenyl)urea?
The InChIKey is ZPBSJCSAFIJZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N2O2S/c1-23-16-5-3-2-4-15(16)21-17(22)20-8-9-24-11-12-6-7-13(18)14(19)10-12/h2-7,10H,8-9,11H2,1H3,(H2,20,21,22).
What are the key properties of 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(2-methoxyphenyl)urea?
1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(2-methoxyphenyl)urea has a molecular weight of 385.32 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-3-(2-methoxyphenyl)urea is sourced from PubChem (CID 100747065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).