1-(3-ethoxypropyl)-3-(1-methylpiperidin-4-yl)thiourea

C12H25N3OS — CID 115573046

IUPAC1-(3-ethoxypropyl)-3-(1-methylpiperidin-4-yl)thiourea
SMILESCCOCCCNC(=S)NC1CCN(C)CC1
InChIInChI=1S/C12H25N3OS/c1-3-16-10-4-7-13-12(17)14-11-5-8-15(2)9-6-11/h11H,3-10H2,1-2H3,(H2,13,14,17)
InChIKeyKTLVCFCLISDUFL-UHFFFAOYSA-N
MW259.42 g/mol
LogP0.97
Rot. Bonds6

About 1-(3-ethoxypropyl)-3-(1-methylpiperidin-4-yl)thiourea

1-(3-ethoxypropyl)-3-(1-methylpiperidin-4-yl)thiourea (PubChem CID 115573046) has the molecular formula C12H25N3OS and a molecular weight of 259.42 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-(1-methylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-(1-methylpiperidin-4-yl)thiourea
PubChem CID115573046
Molecular FormulaC12H25N3OS
Molecular Weight259.42 g/mol
Exact Mass259.17
IUPAC Name1-(3-ethoxypropyl)-3-(1-methylpiperidin-4-yl)thiourea
SMILESCCOCCCNC(=S)NC1CCN(C)CC1
InChIInChI=1S/C12H25N3OS/c1-3-16-10-4-7-13-12(17)14-11-5-8-15(2)9-6-11/h11H,3-10H2,1-2H3,(H2,13,14,17)
InChIKeyKTLVCFCLISDUFL-UHFFFAOYSA-N
XLogP0.97
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 50.97
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-(1-cyclopropylpyrrolidin-3-yl)-3-(3-ethoxypropyl)thiourea
CID 115594287
1-(3-ethoxypropyl)-3-(1-propylsulfonylpiperidin-4-yl)thiourea
CID 43077025
1-(3-ethoxypropyl)-3-(1,2,3,4-tetrahydronaphthalen-2-yl)thiourea
CID 115570799
3-ethoxy-N-[(1-methylpiperidin-4-yl)methyl]propan-1-amine
CID 62655051
N-(3-ethoxypropyl)-2-(1-methylpiperidin-4-yl)acetamide
CID 99969773
1-cyclohexyl-3-[3-(4-methylpiperazin-1-yl)propyl]thiourea
CID 9097915
1-cyclobutyl-3-(3-methoxypropyl)thiourea
CID 115617445
1-cyclopropyl-3-pentylthiourea
CID 19650722
1-(3-ethoxypropyl)-3-pentylthiourea
CID 115570291
1-(2-cyclobutylethyl)-3-(3-ethoxypropyl)thiourea
CID 115687449
1-(3-ethoxypropyl)-3-(2-pyrrol-1-ylethyl)thiourea
CID 106390691
1-tert-butyl-3-(3-ethoxypropyl)thiourea
CID 43384731

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-(1-methylpiperidin-4-yl)thiourea?
The IUPAC name of 1-(3-ethoxypropyl)-3-(1-methylpiperidin-4-yl)thiourea (CID 115573046) is 1-(3-ethoxypropyl)-3-(1-methylpiperidin-4-yl)thiourea.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-(1-methylpiperidin-4-yl)thiourea?
The canonical SMILES for 1-(3-ethoxypropyl)-3-(1-methylpiperidin-4-yl)thiourea is CCOCCCNC(=S)NC1CCN(C)CC1.
What is the InChIKey of 1-(3-ethoxypropyl)-3-(1-methylpiperidin-4-yl)thiourea?
The InChIKey is KTLVCFCLISDUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3OS/c1-3-16-10-4-7-13-12(17)14-11-5-8-15(2)9-6-11/h11H,3-10H2,1-2H3,(H2,13,14,17).
What are the key properties of 1-(3-ethoxypropyl)-3-(1-methylpiperidin-4-yl)thiourea?
1-(3-ethoxypropyl)-3-(1-methylpiperidin-4-yl)thiourea has a molecular weight of 259.42 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-(1-methylpiperidin-4-yl)thiourea is sourced from PubChem (CID 115573046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).