2-(3-ethylsulfanylbutan-2-ylsulfanyl)ethylurea

C9H20N2OS2 — CID 59941932

IUPAC2-(3-ethylsulfanylbutan-2-ylsulfanyl)ethylurea
SMILESCCSC(C)C(C)SCCNC(N)=O
InChIInChI=1S/C9H20N2OS2/c1-4-13-7(2)8(3)14-6-5-11-9(10)12/h7-8H,4-6H2,1-3H3,(H3,10,11,12)
InChIKeyZSCKZDBSKPSHSI-UHFFFAOYSA-N
MW236.41 g/mol
LogP1.92
Rot. Bonds7

About 2-(3-ethylsulfanylbutan-2-ylsulfanyl)ethylurea

2-(3-ethylsulfanylbutan-2-ylsulfanyl)ethylurea (PubChem CID 59941932) has the molecular formula C9H20N2OS2 and a molecular weight of 236.41 g/mol. Its IUPAC name is 2-(3-ethylsulfanylbutan-2-ylsulfanyl)ethylurea.

Molecular Properties

Compound Name2-(3-ethylsulfanylbutan-2-ylsulfanyl)ethylurea
PubChem CID59941932
Molecular FormulaC9H20N2OS2
Molecular Weight236.41 g/mol
Exact Mass236.10
IUPAC Name2-(3-ethylsulfanylbutan-2-ylsulfanyl)ethylurea
SMILESCCSC(C)C(C)SCCNC(N)=O
InChIInChI=1S/C9H20N2OS2/c1-4-13-7(2)8(3)14-6-5-11-9(10)12/h7-8H,4-6H2,1-3H3,(H3,10,11,12)
InChIKeyZSCKZDBSKPSHSI-UHFFFAOYSA-N
XLogP1.92
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.41
LogP ≤ 51.92
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

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CID 300590
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CID 15380342
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CID 20564655
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CID 20564663
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CID 20756432
CID 20756432
CID 21138948
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CID 21260027
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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfanylbutan-2-ylsulfanyl)ethylurea?
The IUPAC name of 2-(3-ethylsulfanylbutan-2-ylsulfanyl)ethylurea (CID 59941932) is 2-(3-ethylsulfanylbutan-2-ylsulfanyl)ethylurea.
What is the SMILES notation for 2-(3-ethylsulfanylbutan-2-ylsulfanyl)ethylurea?
The canonical SMILES for 2-(3-ethylsulfanylbutan-2-ylsulfanyl)ethylurea is CCSC(C)C(C)SCCNC(N)=O.
What is the InChIKey of 2-(3-ethylsulfanylbutan-2-ylsulfanyl)ethylurea?
The InChIKey is ZSCKZDBSKPSHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2OS2/c1-4-13-7(2)8(3)14-6-5-11-9(10)12/h7-8H,4-6H2,1-3H3,(H3,10,11,12).
What are the key properties of 2-(3-ethylsulfanylbutan-2-ylsulfanyl)ethylurea?
2-(3-ethylsulfanylbutan-2-ylsulfanyl)ethylurea has a molecular weight of 236.41 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylsulfanylbutan-2-ylsulfanyl)ethylurea is sourced from PubChem (CID 59941932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).