1-(4-ethoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea

C14H20N2O2S — CID 2913013

IUPAC1-(4-ethoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
SMILESCCOc1ccc(NC(=S)NCC2CCCO2)cc1
InChIInChI=1S/C14H20N2O2S/c1-2-17-12-7-5-11(6-8-12)16-14(19)15-10-13-4-3-9-18-13/h5-8,13H,2-4,9-10H2,1H3,(H2,15,16,19)
InChIKeyPHGRNSIPZYNJBS-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.55
Rot. Bonds5

About 1-(4-ethoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea

1-(4-ethoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 2913013) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
PubChem CID2913013
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name1-(4-ethoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
SMILESCCOc1ccc(NC(=S)NCC2CCCO2)cc1
InChIInChI=1S/C14H20N2O2S/c1-2-17-12-7-5-11(6-8-12)16-14(19)15-10-13-4-3-9-18-13/h5-8,13H,2-4,9-10H2,1H3,(H2,15,16,19)
InChIKeyPHGRNSIPZYNJBS-UHFFFAOYSA-N
XLogP2.55
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.55
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-[[(2R)-oxolan-2-yl]methyl]-3-(4-phenylmethoxyphenyl)thiourea
CID 8022384
1-(4-cyclopentyloxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 133179125
1-[4-(dimethylamino)phenyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 841681
2-(4-ethoxyanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 54811659
4-ethoxy-N-(oxolan-2-ylmethyl)benzamide
CID 2850672
4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]benzoic acid
CID 1133426
1-(6-methoxy-3-pyridinyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7943406
1-(3,5-dimethoxyphenyl)-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 799412
4-[[2-(4-ethoxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54811294
3-ethoxy-N-[[4-(oxolan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17206006
4-ethoxy-N-[2-oxo-2-[4-(oxolan-2-ylmethylcarbamoylamino)anilino]ethyl]benzamide
CID 55527840
(2R)-1-N-(4-ethoxyphenyl)-2-N-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-1,2-dicarboxamide
CID 1443229

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea (CID 2913013) is 1-(4-ethoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea is CCOc1ccc(NC(=S)NCC2CCCO2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea?
The InChIKey is PHGRNSIPZYNJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-2-17-12-7-5-11(6-8-12)16-14(19)15-10-13-4-3-9-18-13/h5-8,13H,2-4,9-10H2,1H3,(H2,15,16,19).
What are the key properties of 1-(4-ethoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea?
1-(4-ethoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 280.39 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 2913013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).