1-(2-methylsulfanylethyl)-3-propylurea

C7H16N2OS — CID 90705070

IUPAC1-(2-methylsulfanylethyl)-3-propylurea
SMILESCCCNC(=O)NCCSC
InChIInChI=1S/C7H16N2OS/c1-3-4-8-7(10)9-5-6-11-2/h3-6H2,1-2H3,(H2,8,9,10)
InChIKeyIMZAEGOZZRJBRS-UHFFFAOYSA-N
MW176.28 g/mol
LogP1.06
Rot. Bonds5

About 1-(2-methylsulfanylethyl)-3-propylurea

1-(2-methylsulfanylethyl)-3-propylurea (PubChem CID 90705070) has the molecular formula C7H16N2OS and a molecular weight of 176.28 g/mol. Its IUPAC name is 1-(2-methylsulfanylethyl)-3-propylurea.

Molecular Properties

Compound Name1-(2-methylsulfanylethyl)-3-propylurea
PubChem CID90705070
Molecular FormulaC7H16N2OS
Molecular Weight176.28 g/mol
Exact Mass176.10
IUPAC Name1-(2-methylsulfanylethyl)-3-propylurea
SMILESCCCNC(=O)NCCSC
InChIInChI=1S/C7H16N2OS/c1-3-4-8-7(10)9-5-6-11-2/h3-6H2,1-2H3,(H2,8,9,10)
InChIKeyIMZAEGOZZRJBRS-UHFFFAOYSA-N
XLogP1.06
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 51.06
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-methylsulfanylethyl)-3-propylurea?
The IUPAC name of 1-(2-methylsulfanylethyl)-3-propylurea (CID 90705070) is 1-(2-methylsulfanylethyl)-3-propylurea.
What is the SMILES notation for 1-(2-methylsulfanylethyl)-3-propylurea?
The canonical SMILES for 1-(2-methylsulfanylethyl)-3-propylurea is CCCNC(=O)NCCSC.
What is the InChIKey of 1-(2-methylsulfanylethyl)-3-propylurea?
The InChIKey is IMZAEGOZZRJBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2OS/c1-3-4-8-7(10)9-5-6-11-2/h3-6H2,1-2H3,(H2,8,9,10).
What are the key properties of 1-(2-methylsulfanylethyl)-3-propylurea?
1-(2-methylsulfanylethyl)-3-propylurea has a molecular weight of 176.28 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylethyl)-3-propylurea is sourced from PubChem (CID 90705070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).