1-(3-methoxypropyl)-3-(oxan-4-ylmethyl)thiourea

C11H22N2O2S — CID 115599220

IUPAC1-(3-methoxypropyl)-3-(oxan-4-ylmethyl)thiourea
SMILESCOCCCNC(=S)NCC1CCOCC1
InChIInChI=1S/C11H22N2O2S/c1-14-6-2-5-12-11(16)13-9-10-3-7-15-8-4-10/h10H,2-9H2,1H3,(H2,12,13,16)
InChIKeyICGAQQPVFUVTHR-UHFFFAOYSA-N
MW246.38 g/mol
LogP0.91
Rot. Bonds6

About 1-(3-methoxypropyl)-3-(oxan-4-ylmethyl)thiourea

1-(3-methoxypropyl)-3-(oxan-4-ylmethyl)thiourea (PubChem CID 115599220) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 1-(3-methoxypropyl)-3-(oxan-4-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(3-methoxypropyl)-3-(oxan-4-ylmethyl)thiourea
PubChem CID115599220
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Name1-(3-methoxypropyl)-3-(oxan-4-ylmethyl)thiourea
SMILESCOCCCNC(=S)NCC1CCOCC1
InChIInChI=1S/C11H22N2O2S/c1-14-6-2-5-12-11(16)13-9-10-3-7-15-8-4-10/h10H,2-9H2,1H3,(H2,12,13,16)
InChIKeyICGAQQPVFUVTHR-UHFFFAOYSA-N
XLogP0.91
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 50.91
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-(3-methoxypropyl)-3-[1-(oxan-4-yl)ethyl]thiourea
CID 103767959
1-(3-methoxypropyl)-3-[(1-methylpiperidin-3-yl)methyl]thiourea
CID 115618335
1-(3-methoxypropyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 115570403
5-methoxy-N-(oxan-4-ylmethyl)pentan-1-amine
CID 115685550
3-methoxy-N-(oxolan-3-ylmethyl)propan-1-amine
CID 43205123
1-(3-methoxypropyl)-3-[2-(oxan-2-yl)ethyl]thiourea
CID 113360619
N-[2-(3-methoxypropylcarbamothioylamino)ethyl]cyclopropanecarboxamide
CID 113218411
1-cyclobutyl-3-(3-methoxypropyl)thiourea
CID 115617445
1-(5-methoxypentyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643701
1-(2-butoxyethyl)-3-(3-methoxypropyl)thiourea
CID 115595506
1-(3-methoxypropyl)-3-[(1-methylcyclopropyl)methyl]thiourea
CID 103723918
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(3-methoxypropyl)thiourea
CID 116509298

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxypropyl)-3-(oxan-4-ylmethyl)thiourea?
The IUPAC name of 1-(3-methoxypropyl)-3-(oxan-4-ylmethyl)thiourea (CID 115599220) is 1-(3-methoxypropyl)-3-(oxan-4-ylmethyl)thiourea.
What is the SMILES notation for 1-(3-methoxypropyl)-3-(oxan-4-ylmethyl)thiourea?
The canonical SMILES for 1-(3-methoxypropyl)-3-(oxan-4-ylmethyl)thiourea is COCCCNC(=S)NCC1CCOCC1.
What is the InChIKey of 1-(3-methoxypropyl)-3-(oxan-4-ylmethyl)thiourea?
The InChIKey is ICGAQQPVFUVTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-14-6-2-5-12-11(16)13-9-10-3-7-15-8-4-10/h10H,2-9H2,1H3,(H2,12,13,16).
What are the key properties of 1-(3-methoxypropyl)-3-(oxan-4-ylmethyl)thiourea?
1-(3-methoxypropyl)-3-(oxan-4-ylmethyl)thiourea has a molecular weight of 246.38 g/mol, XLogP of 0.91, 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-(oxan-4-ylmethyl)thiourea is sourced from PubChem (CID 115599220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).