1-[(3-methoxyoxolan-3-yl)methyl]-3-phenylthiourea

C13H18N2O2S — CID 104704463

IUPAC1-[(3-methoxyoxolan-3-yl)methyl]-3-phenylthiourea
SMILESCOC1(CNC(=S)Nc2ccccc2)CCOC1
InChIInChI=1S/C13H18N2O2S/c1-16-13(7-8-17-10-13)9-14-12(18)15-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H2,14,15,18)
InChIKeyAPWUZNFENQBYAN-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.78
Rot. Bonds4

About 1-[(3-methoxyoxolan-3-yl)methyl]-3-phenylthiourea

1-[(3-methoxyoxolan-3-yl)methyl]-3-phenylthiourea (PubChem CID 104704463) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 1-[(3-methoxyoxolan-3-yl)methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(3-methoxyoxolan-3-yl)methyl]-3-phenylthiourea
PubChem CID104704463
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name1-[(3-methoxyoxolan-3-yl)methyl]-3-phenylthiourea
SMILESCOC1(CNC(=S)Nc2ccccc2)CCOC1
InChIInChI=1S/C13H18N2O2S/c1-16-13(7-8-17-10-13)9-14-12(18)15-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H2,14,15,18)
InChIKeyAPWUZNFENQBYAN-UHFFFAOYSA-N
XLogP1.78
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(3-methoxyoxolan-3-yl)methyl]-3-phenylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-methyloxolan-3-yl)-3-phenylthiourea
CID 115766471
1-(3-aminophenyl)-3-[(3-methoxyoxolan-3-yl)methyl]urea
CID 104762349
2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]phenol
CID 113443332
2-[(3-methoxyoxolan-3-yl)methylcarbamoylamino]acetic acid
CID 104764175
N-[(3-methoxyoxolan-3-yl)methyl]-2-phenylcyclohexan-1-amine
CID 104705865
(3-methoxyoxolan-3-yl)methylurea
CID 104704481
methyl 2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]benzoate
CID 104721656
2-[(3-methoxyoxolan-3-yl)methylamino]-N-(2-methylphenyl)acetamide
CID 104760816
2-[2-[(3-methoxyoxolan-3-yl)methylcarbamoyl]pyrrol-1-yl]acetic acid
CID 104764761
3-[(3-methoxyoxolan-3-yl)methylamino]pyridine-2-carbothioamide
CID 104761872
methyl 3-[(3-methoxyoxolan-3-yl)methylamino]-2-phenylpropanoate
CID 104761009
N-[(3-methoxyoxolan-3-yl)methyl]-2-(trifluoromethyl)aniline
CID 104762720

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyoxolan-3-yl)methyl]-3-phenylthiourea?
The IUPAC name of 1-[(3-methoxyoxolan-3-yl)methyl]-3-phenylthiourea (CID 104704463) is 1-[(3-methoxyoxolan-3-yl)methyl]-3-phenylthiourea.
What is the SMILES notation for 1-[(3-methoxyoxolan-3-yl)methyl]-3-phenylthiourea?
The canonical SMILES for 1-[(3-methoxyoxolan-3-yl)methyl]-3-phenylthiourea is COC1(CNC(=S)Nc2ccccc2)CCOC1.
What is the InChIKey of 1-[(3-methoxyoxolan-3-yl)methyl]-3-phenylthiourea?
The InChIKey is APWUZNFENQBYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-16-13(7-8-17-10-13)9-14-12(18)15-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H2,14,15,18).
What are the key properties of 1-[(3-methoxyoxolan-3-yl)methyl]-3-phenylthiourea?
1-[(3-methoxyoxolan-3-yl)methyl]-3-phenylthiourea has a molecular weight of 266.37 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyoxolan-3-yl)methyl]-3-phenylthiourea is sourced from PubChem (CID 104704463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).