1-(3-methoxypropyl)-3-[2-(oxan-2-yl)ethyl]thiourea

C12H24N2O2S — CID 113360619

IUPAC1-(3-methoxypropyl)-3-[2-(oxan-2-yl)ethyl]thiourea
SMILESCOCCCNC(=S)NCCC1CCCCO1
InChIInChI=1S/C12H24N2O2S/c1-15-9-4-7-13-12(17)14-8-6-11-5-2-3-10-16-11/h11H,2-10H2,1H3,(H2,13,14,17)
InChIKeyPAMDIECRGOSRFM-UHFFFAOYSA-N
MW260.40 g/mol
LogP1.45
Rot. Bonds7

About 1-(3-methoxypropyl)-3-[2-(oxan-2-yl)ethyl]thiourea

1-(3-methoxypropyl)-3-[2-(oxan-2-yl)ethyl]thiourea (PubChem CID 113360619) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-[2-(oxan-2-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-[2-(oxan-2-yl)ethyl]thiourea
PubChem CID113360619
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Name1-(3-methoxypropyl)-3-[2-(oxan-2-yl)ethyl]thiourea
SMILESCOCCCNC(=S)NCCC1CCCCO1
InChIInChI=1S/C12H24N2O2S/c1-15-9-4-7-13-12(17)14-8-6-11-5-2-3-10-16-11/h11H,2-10H2,1H3,(H2,13,14,17)
InChIKeyPAMDIECRGOSRFM-UHFFFAOYSA-N
XLogP1.45
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 51.45
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

N-(3-methoxypropyl)-2-[2-(oxan-2-yl)ethylamino]propanamide
CID 103983559
N-(3-methoxypropyl)-N'-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7013045
N-(3-methoxypropyl)-N'-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 7013044
1-butyl-3-(oxan-2-ylmethyl)thiourea
CID 115593173
1-(3-methoxypropyl)-3-(oxan-4-ylmethyl)thiourea
CID 115599220
1-(2-cyclopentylethyl)-3-(2-methoxyethyl)thiourea
CID 115578349
1-[[(2S)-oxolan-2-yl]methyl]-3-[3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]propyl]thiourea
CID 8669320
1-(oxan-2-ylmethyl)-3-propylthiourea
CID 115593169
O-methyl 2-(oxan-2-yl)ethanethioate
CID 19593899
1-cyclobutyl-3-(3-methoxypropyl)thiourea
CID 115617445
methyl N-[2-(oxolan-2-yl)ethyl]carbamate
CID 110731266
1-(5-methoxypentyl)-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407502

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-[2-(oxan-2-yl)ethyl]thiourea?
The IUPAC name of 1-(3-methoxypropyl)-3-[2-(oxan-2-yl)ethyl]thiourea (CID 113360619) is 1-(3-methoxypropyl)-3-[2-(oxan-2-yl)ethyl]thiourea.
What is the SMILES notation for 1-(3-methoxypropyl)-3-[2-(oxan-2-yl)ethyl]thiourea?
The canonical SMILES for 1-(3-methoxypropyl)-3-[2-(oxan-2-yl)ethyl]thiourea is COCCCNC(=S)NCCC1CCCCO1.
What is the InChIKey of 1-(3-methoxypropyl)-3-[2-(oxan-2-yl)ethyl]thiourea?
The InChIKey is PAMDIECRGOSRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-15-9-4-7-13-12(17)14-8-6-11-5-2-3-10-16-11/h11H,2-10H2,1H3,(H2,13,14,17).
What are the key properties of 1-(3-methoxypropyl)-3-[2-(oxan-2-yl)ethyl]thiourea?
1-(3-methoxypropyl)-3-[2-(oxan-2-yl)ethyl]thiourea has a molecular weight of 260.40 g/mol, XLogP of 1.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxypropyl)-3-[2-(oxan-2-yl)ethyl]thiourea is sourced from PubChem (CID 113360619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).