1-(3,4-dimethoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea

C15H22N2O3S — CID 19675917

IUPAC1-(3,4-dimethoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea
SMILESCOc1ccc(NC(=S)NC(C)C2CCCO2)cc1OC
InChIInChI=1S/C15H22N2O3S/c1-10(12-5-4-8-20-12)16-15(21)17-11-6-7-13(18-2)14(9-11)19-3/h6-7,9-10,12H,4-5,8H2,1-3H3,(H2,16,17,21)
InChIKeyATZAVKQPSUVTBU-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.56
Rot. Bonds5

About 1-(3,4-dimethoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea

1-(3,4-dimethoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea (PubChem CID 19675917) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea
PubChem CID19675917
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name1-(3,4-dimethoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea
SMILESCOc1ccc(NC(=S)NC(C)C2CCCO2)cc1OC
InChIInChI=1S/C15H22N2O3S/c1-10(12-5-4-8-20-12)16-15(21)17-11-6-7-13(18-2)14(9-11)19-3/h6-7,9-10,12H,4-5,8H2,1-3H3,(H2,16,17,21)
InChIKeyATZAVKQPSUVTBU-UHFFFAOYSA-N
XLogP2.56
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea
CID 19675898
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-(oxolan-2-yl)ethyl]thiourea
CID 2954792
1-(4-chlorophenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea
CID 19675893
1-(3-bromo-4-methoxyphenyl)-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 96530944
1-[4-[(2S)-butan-2-yl]phenyl]-3-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]thiourea
CID 7450092
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 19651469
1-(4-methoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]urea
CID 6468062
1-[1-(1-adamantyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 17299486
1-(2,4-dimethoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]urea
CID 6467333
1-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-3-[4-(pyrimidin-2-ylsulfamoyl)phenyl]thiourea
CID 2209285
1-(3,4-dimethoxyphenyl)-3-[1-(4-propan-2-ylphenyl)ethyl]thiourea
CID 19675491
1-(3,4-dimethoxyphenyl)-N-methyl-1-(oxolan-2-yl)methanamine
CID 43481199

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea (CID 19675917) is 1-(3,4-dimethoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea is COc1ccc(NC(=S)NC(C)C2CCCO2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea?
The InChIKey is ATZAVKQPSUVTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-10(12-5-4-8-20-12)16-15(21)17-11-6-7-13(18-2)14(9-11)19-3/h6-7,9-10,12H,4-5,8H2,1-3H3,(H2,16,17,21).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea?
1-(3,4-dimethoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea has a molecular weight of 310.42 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea is sourced from PubChem (CID 19675917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).