1-(3-methoxypropyl)-3-[1-(oxan-4-yl)ethyl]thiourea

C12H24N2O2S — CID 103767959

IUPAC1-(3-methoxypropyl)-3-[1-(oxan-4-yl)ethyl]thiourea
SMILESCOCCCNC(=S)NC(C)C1CCOCC1
InChIInChI=1S/C12H24N2O2S/c1-10(11-4-8-16-9-5-11)14-12(17)13-6-3-7-15-2/h10-11H,3-9H2,1-2H3,(H2,13,14,17)
InChIKeyHPBDGBODZZIPQM-UHFFFAOYSA-N
MW260.40 g/mol
LogP1.30
Rot. Bonds6

About 1-(3-methoxypropyl)-3-[1-(oxan-4-yl)ethyl]thiourea

1-(3-methoxypropyl)-3-[1-(oxan-4-yl)ethyl]thiourea (PubChem CID 103767959) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-[1-(oxan-4-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-[1-(oxan-4-yl)ethyl]thiourea
PubChem CID103767959
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Name1-(3-methoxypropyl)-3-[1-(oxan-4-yl)ethyl]thiourea
SMILESCOCCCNC(=S)NC(C)C1CCOCC1
InChIInChI=1S/C12H24N2O2S/c1-10(11-4-8-16-9-5-11)14-12(17)13-6-3-7-15-2/h10-11H,3-9H2,1-2H3,(H2,13,14,17)
InChIKeyHPBDGBODZZIPQM-UHFFFAOYSA-N
XLogP1.30
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 51.30
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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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-[1-(oxan-4-yl)ethyl]thiourea?
The IUPAC name of 1-(3-methoxypropyl)-3-[1-(oxan-4-yl)ethyl]thiourea (CID 103767959) is 1-(3-methoxypropyl)-3-[1-(oxan-4-yl)ethyl]thiourea.
What is the SMILES notation for 1-(3-methoxypropyl)-3-[1-(oxan-4-yl)ethyl]thiourea?
The canonical SMILES for 1-(3-methoxypropyl)-3-[1-(oxan-4-yl)ethyl]thiourea is COCCCNC(=S)NC(C)C1CCOCC1.
What is the InChIKey of 1-(3-methoxypropyl)-3-[1-(oxan-4-yl)ethyl]thiourea?
The InChIKey is HPBDGBODZZIPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-10(11-4-8-16-9-5-11)14-12(17)13-6-3-7-15-2/h10-11H,3-9H2,1-2H3,(H2,13,14,17).
What are the key properties of 1-(3-methoxypropyl)-3-[1-(oxan-4-yl)ethyl]thiourea?
1-(3-methoxypropyl)-3-[1-(oxan-4-yl)ethyl]thiourea has a molecular weight of 260.40 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-[1-(oxan-4-yl)ethyl]thiourea is sourced from PubChem (CID 103767959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).