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

C7H14N2OS — CID 43610988

IUPAC1-methyl-1-(oxan-4-yl)thiourea
SMILESCN(C(N)=S)C1CCOCC1
InChIInChI=1S/C7H14N2OS/c1-9(7(8)11)6-2-4-10-5-3-6/h6H,2-5H2,1H3,(H2,8,11)
InChIKeyQLSJHWJXFLAHPP-UHFFFAOYSA-N
MW174.27 g/mol
LogP0.34
Rot. Bonds1

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

1-methyl-1-(oxan-4-yl)thiourea (PubChem CID 43610988) has the molecular formula C7H14N2OS and a molecular weight of 174.27 g/mol. Its IUPAC name is 1-methyl-1-(oxan-4-yl)thiourea.

Molecular Properties

Compound Name1-methyl-1-(oxan-4-yl)thiourea
PubChem CID43610988
Molecular FormulaC7H14N2OS
Molecular Weight174.27 g/mol
Exact Mass174.08
IUPAC Name1-methyl-1-(oxan-4-yl)thiourea
SMILESCN(C(N)=S)C1CCOCC1
InChIInChI=1S/C7H14N2OS/c1-9(7(8)11)6-2-4-10-5-3-6/h6H,2-5H2,1H3,(H2,8,11)
InChIKeyQLSJHWJXFLAHPP-UHFFFAOYSA-N
XLogP0.34
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.27
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(oxan-4-yl)thiourea?
The IUPAC name of 1-methyl-1-(oxan-4-yl)thiourea (CID 43610988) is 1-methyl-1-(oxan-4-yl)thiourea.
What is the SMILES notation for 1-methyl-1-(oxan-4-yl)thiourea?
The canonical SMILES for 1-methyl-1-(oxan-4-yl)thiourea is CN(C(N)=S)C1CCOCC1.
What is the InChIKey of 1-methyl-1-(oxan-4-yl)thiourea?
The InChIKey is QLSJHWJXFLAHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2OS/c1-9(7(8)11)6-2-4-10-5-3-6/h6H,2-5H2,1H3,(H2,8,11).
What are the key properties of 1-methyl-1-(oxan-4-yl)thiourea?
1-methyl-1-(oxan-4-yl)thiourea has a molecular weight of 174.27 g/mol, XLogP of 0.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(oxan-4-yl)thiourea is sourced from PubChem (CID 43610988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).