1,3-dimethyl-1-(oxan-4-yl)thiourea

C8H16N2OS — CID 115669238

IUPAC1,3-dimethyl-1-(oxan-4-yl)thiourea
SMILESCNC(=S)N(C)C1CCOCC1
InChIInChI=1S/C8H16N2OS/c1-9-8(12)10(2)7-3-5-11-6-4-7/h7H,3-6H2,1-2H3,(H,9,12)
InChIKeyHZSNBRZGNKBBFN-UHFFFAOYSA-N
MW188.30 g/mol
LogP0.60
Rot. Bonds1

About 1,3-dimethyl-1-(oxan-4-yl)thiourea

1,3-dimethyl-1-(oxan-4-yl)thiourea (PubChem CID 115669238) has the molecular formula C8H16N2OS and a molecular weight of 188.30 g/mol. Its IUPAC name is 1,3-dimethyl-1-(oxan-4-yl)thiourea.

Molecular Properties

Compound Name1,3-dimethyl-1-(oxan-4-yl)thiourea
PubChem CID115669238
Molecular FormulaC8H16N2OS
Molecular Weight188.30 g/mol
Exact Mass188.10
IUPAC Name1,3-dimethyl-1-(oxan-4-yl)thiourea
SMILESCNC(=S)N(C)C1CCOCC1
InChIInChI=1S/C8H16N2OS/c1-9-8(12)10(2)7-3-5-11-6-4-7/h7H,3-6H2,1-2H3,(H,9,12)
InChIKeyHZSNBRZGNKBBFN-UHFFFAOYSA-N
XLogP0.60
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.30
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cycloheptyl-1,3-dimethylthiourea
CID 115576089
1-methyl-1-(oxan-4-yl)thiourea
CID 43610988
3-(3-ethoxypropyl)-1-methyl-1-(oxan-4-yl)thiourea
CID 115669232
1-cyano-N-methyl-N-(oxan-4-yl)formamide
CID 115172100
3-butyl-1-methyl-1-(oxolan-3-yl)thiourea
CID 115617017
3-amino-N-methyl-N-(oxolan-3-yl)-3-sulfanylidenepropanamide
CID 82738625
3-amino-1-cyclopentyl-1-methylthiourea
CID 19847577
2-[[methyl(oxan-4-yl)carbamoyl]amino]acetic acid
CID 43611566
2-fluoro-N,2-dimethyl-N-(oxan-4-yl)propanamide
CID 130165390
1-(2-bicyclo[2.2.2]octanyl)-1,3-dimethylthiourea
CID 130964858
2-carbamothioyl-N,2-dimethyl-N-(oxan-4-yl)butanamide
CID 113270518
N-methyl-1-(methylaminomethyl)-N-(oxan-4-yl)cyclobutane-1-carboxamide
CID 115183690

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-1-(oxan-4-yl)thiourea?
The IUPAC name of 1,3-dimethyl-1-(oxan-4-yl)thiourea (CID 115669238) is 1,3-dimethyl-1-(oxan-4-yl)thiourea.
What is the SMILES notation for 1,3-dimethyl-1-(oxan-4-yl)thiourea?
The canonical SMILES for 1,3-dimethyl-1-(oxan-4-yl)thiourea is CNC(=S)N(C)C1CCOCC1.
What is the InChIKey of 1,3-dimethyl-1-(oxan-4-yl)thiourea?
The InChIKey is HZSNBRZGNKBBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2OS/c1-9-8(12)10(2)7-3-5-11-6-4-7/h7H,3-6H2,1-2H3,(H,9,12).
What are the key properties of 1,3-dimethyl-1-(oxan-4-yl)thiourea?
1,3-dimethyl-1-(oxan-4-yl)thiourea has a molecular weight of 188.30 g/mol, XLogP of 0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1-(oxan-4-yl)thiourea is sourced from PubChem (CID 115669238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).