1-(3-butylsulfanylpropyl)-3-propan-2-ylurea;ethane

C13H30N2OS — CID 142284393

IUPAC1-(3-butylsulfanylpropyl)-3-propan-2-ylurea;ethane
SMILESCC.CCCCSCCCNC(=O)NC(C)C
InChIInChI=1S/C11H24N2OS.C2H6/c1-4-5-8-15-9-6-7-12-11(14)13-10(2)3;1-2/h10H,4-9H2,1-3H3,(H2,12,13,14);1-2H3
InChIKeyUYZJRJVLUOWHOM-UHFFFAOYSA-N
MW262.46 g/mol
LogP3.64
Rot. Bonds8

About 1-(3-butylsulfanylpropyl)-3-propan-2-ylurea;ethane

1-(3-butylsulfanylpropyl)-3-propan-2-ylurea;ethane (PubChem CID 142284393) has the molecular formula C13H30N2OS and a molecular weight of 262.46 g/mol. Its IUPAC name is 1-(3-butylsulfanylpropyl)-3-propan-2-ylurea;ethane.

Molecular Properties

Compound Name1-(3-butylsulfanylpropyl)-3-propan-2-ylurea;ethane
PubChem CID142284393
Molecular FormulaC13H30N2OS
Molecular Weight262.46 g/mol
Exact Mass262.21
IUPAC Name1-(3-butylsulfanylpropyl)-3-propan-2-ylurea;ethane
SMILESCC.CCCCSCCCNC(=O)NC(C)C
InChIInChI=1S/C11H24N2OS.C2H6/c1-4-5-8-15-9-6-7-12-11(14)13-10(2)3;1-2/h10H,4-9H2,1-3H3,(H2,12,13,14);1-2H3
InChIKeyUYZJRJVLUOWHOM-UHFFFAOYSA-N
XLogP3.64
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.46
LogP ≤ 53.64
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-(3-butylsulfanylpropyl)-3-propan-2-ylurea;ethane?
The IUPAC name of 1-(3-butylsulfanylpropyl)-3-propan-2-ylurea;ethane (CID 142284393) is 1-(3-butylsulfanylpropyl)-3-propan-2-ylurea;ethane.
What is the SMILES notation for 1-(3-butylsulfanylpropyl)-3-propan-2-ylurea;ethane?
The canonical SMILES for 1-(3-butylsulfanylpropyl)-3-propan-2-ylurea;ethane is CC.CCCCSCCCNC(=O)NC(C)C.
What is the InChIKey of 1-(3-butylsulfanylpropyl)-3-propan-2-ylurea;ethane?
The InChIKey is UYZJRJVLUOWHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2OS.C2H6/c1-4-5-8-15-9-6-7-12-11(14)13-10(2)3;1-2/h10H,4-9H2,1-3H3,(H2,12,13,14);1-2H3.
What are the key properties of 1-(3-butylsulfanylpropyl)-3-propan-2-ylurea;ethane?
1-(3-butylsulfanylpropyl)-3-propan-2-ylurea;ethane has a molecular weight of 262.46 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butylsulfanylpropyl)-3-propan-2-ylurea;ethane is sourced from PubChem (CID 142284393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).