3-(3-methoxypropyl)-1-methyl-1-(4-methylsulfanylbutan-2-yl)thiourea

C11H24N2OS2 — CID 115635674

IUPAC3-(3-methoxypropyl)-1-methyl-1-(4-methylsulfanylbutan-2-yl)thiourea
SMILESCOCCCNC(=S)N(C)C(C)CCSC
InChIInChI=1S/C11H24N2OS2/c1-10(6-9-16-4)13(2)11(15)12-7-5-8-14-3/h10H,5-9H2,1-4H3,(H,12,15)
InChIKeyGELRVZJBLDXLMG-UHFFFAOYSA-N
MW264.46 g/mol
LogP1.97
Rot. Bonds8

About 3-(3-methoxypropyl)-1-methyl-1-(4-methylsulfanylbutan-2-yl)thiourea

3-(3-methoxypropyl)-1-methyl-1-(4-methylsulfanylbutan-2-yl)thiourea (PubChem CID 115635674) has the molecular formula C11H24N2OS2 and a molecular weight of 264.46 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-1-methyl-1-(4-methylsulfanylbutan-2-yl)thiourea.

Molecular Properties

Compound Name3-(3-methoxypropyl)-1-methyl-1-(4-methylsulfanylbutan-2-yl)thiourea
PubChem CID115635674
Molecular FormulaC11H24N2OS2
Molecular Weight264.46 g/mol
Exact Mass264.13
IUPAC Name3-(3-methoxypropyl)-1-methyl-1-(4-methylsulfanylbutan-2-yl)thiourea
SMILESCOCCCNC(=S)N(C)C(C)CCSC
InChIInChI=1S/C11H24N2OS2/c1-10(6-9-16-4)13(2)11(15)12-7-5-8-14-3/h10H,5-9H2,1-4H3,(H,12,15)
InChIKeyGELRVZJBLDXLMG-UHFFFAOYSA-N
XLogP1.97
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.46
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxypropyl)-1-methyl-1-(4-methylsulfanylbutan-2-yl)thiourea?
The IUPAC name of 3-(3-methoxypropyl)-1-methyl-1-(4-methylsulfanylbutan-2-yl)thiourea (CID 115635674) is 3-(3-methoxypropyl)-1-methyl-1-(4-methylsulfanylbutan-2-yl)thiourea.
What is the SMILES notation for 3-(3-methoxypropyl)-1-methyl-1-(4-methylsulfanylbutan-2-yl)thiourea?
The canonical SMILES for 3-(3-methoxypropyl)-1-methyl-1-(4-methylsulfanylbutan-2-yl)thiourea is COCCCNC(=S)N(C)C(C)CCSC.
What is the InChIKey of 3-(3-methoxypropyl)-1-methyl-1-(4-methylsulfanylbutan-2-yl)thiourea?
The InChIKey is GELRVZJBLDXLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2OS2/c1-10(6-9-16-4)13(2)11(15)12-7-5-8-14-3/h10H,5-9H2,1-4H3,(H,12,15).
What are the key properties of 3-(3-methoxypropyl)-1-methyl-1-(4-methylsulfanylbutan-2-yl)thiourea?
3-(3-methoxypropyl)-1-methyl-1-(4-methylsulfanylbutan-2-yl)thiourea has a molecular weight of 264.46 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-1-methyl-1-(4-methylsulfanylbutan-2-yl)thiourea is sourced from PubChem (CID 115635674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).