3-(3-ethoxypropyl)-1-methyl-1-(oxan-4-yl)thiourea

C12H24N2O2S — CID 115669232

IUPAC3-(3-ethoxypropyl)-1-methyl-1-(oxan-4-yl)thiourea
SMILESCCOCCCNC(=S)N(C)C1CCOCC1
InChIInChI=1S/C12H24N2O2S/c1-3-15-8-4-7-13-12(17)14(2)11-5-9-16-10-6-11/h11H,3-10H2,1-2H3,(H,13,17)
InChIKeyDKGBYDTXXRIBIF-UHFFFAOYSA-N
MW260.40 g/mol
LogP1.40
Rot. Bonds6

About 3-(3-ethoxypropyl)-1-methyl-1-(oxan-4-yl)thiourea

3-(3-ethoxypropyl)-1-methyl-1-(oxan-4-yl)thiourea (PubChem CID 115669232) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is 3-(3-ethoxypropyl)-1-methyl-1-(oxan-4-yl)thiourea.

Molecular Properties

Compound Name3-(3-ethoxypropyl)-1-methyl-1-(oxan-4-yl)thiourea
PubChem CID115669232
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Name3-(3-ethoxypropyl)-1-methyl-1-(oxan-4-yl)thiourea
SMILESCCOCCCNC(=S)N(C)C1CCOCC1
InChIInChI=1S/C12H24N2O2S/c1-3-15-8-4-7-13-12(17)14(2)11-5-9-16-10-6-11/h11H,3-10H2,1-2H3,(H,13,17)
InChIKeyDKGBYDTXXRIBIF-UHFFFAOYSA-N
XLogP1.40
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 51.40
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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Related Compounds

3-butyl-1-methyl-1-(oxolan-3-yl)thiourea
CID 115617017
1,3-dimethyl-1-(oxan-4-yl)thiourea
CID 115669238
3-butyl-1-cyclohexyl-1-methylthiourea
CID 43835938
2-ethoxy-N-methyl-N-(oxan-4-yl)acetamide
CID 64591717
N-(3-ethoxypropyl)-N'-methyl-N'-(oxolan-3-yl)ethane-1,2-diamine
CID 82754548
N-(3-ethoxypropyl)-1,4-oxazepane-4-carbothioamide
CID 115597442
N'-cyclohexyl-N-(3-ethoxypropyl)-N'-methyloxamide
CID 108503625
1-butan-2-yl-3-(3-ethoxypropyl)-1-ethylthiourea
CID 116507368
1-(1,1-dioxothiolan-3-yl)-3-(3-methoxypropyl)-1-methylthiourea
CID 113218995
N-(3-ethoxypropyl)-3-methylmorpholine-4-carbothioamide
CID 115579500
1-methyl-1-(oxan-4-yl)thiourea
CID 43610988
3-(3-ethoxypropyl)-1-(3-fluorophenyl)-1-methylthiourea
CID 115701705

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxypropyl)-1-methyl-1-(oxan-4-yl)thiourea?
The IUPAC name of 3-(3-ethoxypropyl)-1-methyl-1-(oxan-4-yl)thiourea (CID 115669232) is 3-(3-ethoxypropyl)-1-methyl-1-(oxan-4-yl)thiourea.
What is the SMILES notation for 3-(3-ethoxypropyl)-1-methyl-1-(oxan-4-yl)thiourea?
The canonical SMILES for 3-(3-ethoxypropyl)-1-methyl-1-(oxan-4-yl)thiourea is CCOCCCNC(=S)N(C)C1CCOCC1.
What is the InChIKey of 3-(3-ethoxypropyl)-1-methyl-1-(oxan-4-yl)thiourea?
The InChIKey is DKGBYDTXXRIBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-3-15-8-4-7-13-12(17)14(2)11-5-9-16-10-6-11/h11H,3-10H2,1-2H3,(H,13,17).
What are the key properties of 3-(3-ethoxypropyl)-1-methyl-1-(oxan-4-yl)thiourea?
3-(3-ethoxypropyl)-1-methyl-1-(oxan-4-yl)thiourea has a molecular weight of 260.40 g/mol, XLogP of 1.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxypropyl)-1-methyl-1-(oxan-4-yl)thiourea is sourced from PubChem (CID 115669232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).