1-(2-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea

C13H18N2O2S — CID 2910234

IUPAC1-(2-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
SMILESCOc1ccccc1NC(=S)NCC1CCCO1
InChIInChI=1S/C13H18N2O2S/c1-16-12-7-3-2-6-11(12)15-13(18)14-9-10-5-4-8-17-10/h2-3,6-7,10H,4-5,8-9H2,1H3,(H2,14,15,18)
InChIKeyLVHWRGUQGJLARP-UHFFFAOYSA-N
MW266.37 g/mol
LogP2.16
Rot. Bonds4

About 1-(2-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea

1-(2-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 2910234) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
PubChem CID2910234
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name1-(2-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
SMILESCOc1ccccc1NC(=S)NCC1CCCO1
InChIInChI=1S/C13H18N2O2S/c1-16-12-7-3-2-6-11(12)15-13(18)14-9-10-5-4-8-17-10/h2-3,6-7,10H,4-5,8-9H2,1H3,(H2,14,15,18)
InChIKeyLVHWRGUQGJLARP-UHFFFAOYSA-N
XLogP2.16
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 ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 886428
1-(3-methoxy-2-pyridinyl)-3-(oxolan-2-ylmethyl)thiourea
CID 133172406
1-(2-aminophenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 131865654
2-[(2-methoxyphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 133204331
1-(3,5-dimethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 799412
1-(3-chloro-2-methylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 800709
1-(3-chloro-4-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 19677559
1-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 100567444
1-(2-benzoylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 51390207
1-(2-benzoylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 51390206
1-[5-(azepan-1-ylsulfonyl)-2-methoxyphenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8660108
1-(6-methoxy-3-pyridinyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7943406

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-(2-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea (CID 2910234) is 1-(2-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-(2-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea is COc1ccccc1NC(=S)NCC1CCCO1.
What is the InChIKey of 1-(2-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is LVHWRGUQGJLARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-16-12-7-3-2-6-11(12)15-13(18)14-9-10-5-4-8-17-10/h2-3,6-7,10H,4-5,8-9H2,1H3,(H2,14,15,18).
What are the key properties of 1-(2-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea?
1-(2-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 266.37 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 2910234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).