1-(2-methoxyethyl)-3-(4-methylsulfinylbutan-2-yl)thiourea

C9H20N2O2S2 — CID 116510261

IUPAC1-(2-methoxyethyl)-3-(4-methylsulfinylbutan-2-yl)thiourea
SMILESCOCCNC(=S)NC(C)CCS(C)=O
InChIInChI=1S/C9H20N2O2S2/c1-8(4-7-15(3)12)11-9(14)10-5-6-13-2/h8H,4-7H2,1-3H3,(H2,10,11,14)
InChIKeySLTDGAYWRLVSDH-UHFFFAOYSA-N
MW252.40 g/mol
LogP0.25
Rot. Bonds7

About 1-(2-methoxyethyl)-3-(4-methylsulfinylbutan-2-yl)thiourea

1-(2-methoxyethyl)-3-(4-methylsulfinylbutan-2-yl)thiourea (PubChem CID 116510261) has the molecular formula C9H20N2O2S2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-(4-methylsulfinylbutan-2-yl)thiourea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-(4-methylsulfinylbutan-2-yl)thiourea
PubChem CID116510261
Molecular FormulaC9H20N2O2S2
Molecular Weight252.40 g/mol
Exact Mass252.10
IUPAC Name1-(2-methoxyethyl)-3-(4-methylsulfinylbutan-2-yl)thiourea
SMILESCOCCNC(=S)NC(C)CCS(C)=O
InChIInChI=1S/C9H20N2O2S2/c1-8(4-7-15(3)12)11-9(14)10-5-6-13-2/h8H,4-7H2,1-3H3,(H2,10,11,14)
InChIKeySLTDGAYWRLVSDH-UHFFFAOYSA-N
XLogP0.25
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 50.25
H-Bond Donors ≤ 52
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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Related Compounds

1-ethyl-3-(4-methylsulfinylbutan-2-yl)thiourea
CID 116510263
N-(2-methoxyethyl)-2-(1-methoxypropan-2-ylcarbamothioylamino)acetamide
CID 115573844
1-(2-methoxyethyl)-3-(3-methylbutyl)thiourea
CID 19652189
1-(2-methoxyethyl)-3-(1-methoxy-3-methylbutan-2-yl)thiourea
CID 115647012
1-(3-methylsulfinylpropyl)-3-propan-2-ylthiourea
CID 116510209
1-(1-methoxypropan-2-yl)-3-(2-propan-2-yloxyethyl)thiourea
CID 104587643
1-[(2S)-butan-2-yl]-3-(3-methoxypropyl)thiourea
CID 40553594
1-(2-methoxyethyl)-3-(1-thiophen-2-ylpropan-2-yl)thiourea
CID 115579604
1-(3-ethoxypropyl)-3-(1-methylsulfinylpropan-2-yl)thiourea
CID 116510199
1-[2-(2-methoxyethoxy)ethyl]-3-propan-2-ylthiourea
CID 115583442
methyl 3-(1-methoxypropan-2-ylcarbamothioylamino)propanoate
CID 115577228
4-amino-2-(2-methoxyethylamino)-N-(4-methylsulfinylbutan-2-yl)-1,3-thiazole-5-carboxamide
CID 116673733

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-(4-methylsulfinylbutan-2-yl)thiourea?
The IUPAC name of 1-(2-methoxyethyl)-3-(4-methylsulfinylbutan-2-yl)thiourea (CID 116510261) is 1-(2-methoxyethyl)-3-(4-methylsulfinylbutan-2-yl)thiourea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-(4-methylsulfinylbutan-2-yl)thiourea?
The canonical SMILES for 1-(2-methoxyethyl)-3-(4-methylsulfinylbutan-2-yl)thiourea is COCCNC(=S)NC(C)CCS(C)=O.
What is the InChIKey of 1-(2-methoxyethyl)-3-(4-methylsulfinylbutan-2-yl)thiourea?
The InChIKey is SLTDGAYWRLVSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O2S2/c1-8(4-7-15(3)12)11-9(14)10-5-6-13-2/h8H,4-7H2,1-3H3,(H2,10,11,14).
What are the key properties of 1-(2-methoxyethyl)-3-(4-methylsulfinylbutan-2-yl)thiourea?
1-(2-methoxyethyl)-3-(4-methylsulfinylbutan-2-yl)thiourea has a molecular weight of 252.40 g/mol, XLogP of 0.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-(4-methylsulfinylbutan-2-yl)thiourea is sourced from PubChem (CID 116510261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).