1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-phenylurea

C17H20N2OS — CID 2286331

IUPAC1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-phenylurea
SMILESCc1cccc(CSCCNC(=O)Nc2ccccc2)c1
InChIInChI=1S/C17H20N2OS/c1-14-6-5-7-15(12-14)13-21-11-10-18-17(20)19-16-8-3-2-4-9-16/h2-9,12H,10-11,13H2,1H3,(H2,18,19,20)
InChIKeyGELRYUUVESCSMU-UHFFFAOYSA-N
MW300.43 g/mol
LogP4.05
Rot. Bonds6

About 1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-phenylurea

1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-phenylurea (PubChem CID 2286331) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-phenylurea
PubChem CID2286331
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-phenylurea
SMILESCc1cccc(CSCCNC(=O)Nc2ccccc2)c1
InChIInChI=1S/C17H20N2OS/c1-14-6-5-7-15(12-14)13-21-11-10-18-17(20)19-16-8-3-2-4-9-16/h2-9,12H,10-11,13H2,1H3,(H2,18,19,20)
InChIKeyGELRYUUVESCSMU-UHFFFAOYSA-N
XLogP4.05
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-phenylurea?
The IUPAC name of 1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-phenylurea (CID 2286331) is 1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-phenylurea.
What is the SMILES notation for 1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-phenylurea?
The canonical SMILES for 1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-phenylurea is Cc1cccc(CSCCNC(=O)Nc2ccccc2)c1.
What is the InChIKey of 1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-phenylurea?
The InChIKey is GELRYUUVESCSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-14-6-5-7-15(12-14)13-21-11-10-18-17(20)19-16-8-3-2-4-9-16/h2-9,12H,10-11,13H2,1H3,(H2,18,19,20).
What are the key properties of 1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-phenylurea?
1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-phenylurea has a molecular weight of 300.43 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-phenylurea is sourced from PubChem (CID 2286331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).