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

C17H26N2O3S — CID 2954792

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-(oxolan-2-yl)ethyl]thiourea
SMILESCOc1ccc(CCNC(=S)NC(C)C2CCCO2)cc1OC
InChIInChI=1S/C17H26N2O3S/c1-12(14-5-4-10-22-14)19-17(23)18-9-8-13-6-7-15(20-2)16(11-13)21-3/h6-7,11-12,14H,4-5,8-10H2,1-3H3,(H2,18,19,23)
InChIKeyKILQWPLQZMLGEQ-UHFFFAOYSA-N
MW338.47 g/mol
LogP2.28
Rot. Bonds7

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

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-(oxolan-2-yl)ethyl]thiourea (PubChem CID 2954792) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-(oxolan-2-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-(oxolan-2-yl)ethyl]thiourea
PubChem CID2954792
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-(oxolan-2-yl)ethyl]thiourea
SMILESCOc1ccc(CCNC(=S)NC(C)C2CCCO2)cc1OC
InChIInChI=1S/C17H26N2O3S/c1-12(14-5-4-10-22-14)19-17(23)18-9-8-13-6-7-15(20-2)16(11-13)21-3/h6-7,11-12,14H,4-5,8-10H2,1-3H3,(H2,18,19,23)
InChIKeyKILQWPLQZMLGEQ-UHFFFAOYSA-N
XLogP2.28
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.28
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-(3,4-dimethoxyphenyl)-3-[1-(oxolan-2-yl)ethyl]thiourea
CID 19675917
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3,3-dimethylbutan-2-yl)thiourea
CID 3611991
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-(4-methoxyphenyl)ethyl]thiourea
CID 19675863
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8618263
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-(oxolan-2-yl)thiophene-2-carboxamide
CID 74250771
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111041844
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-(2,4-dimethylphenyl)ethyl]thiourea
CID 19675268
N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1-(oxolan-2-yl)ethanamine
CID 119106728
1-(3-bromo-4-methoxyphenyl)-3-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]urea
CID 96530944
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea
CID 8788628
N-[2-(4-methoxy-3-methylphenyl)ethyl]oxolane-2-carboxamide
CID 110787404

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-(oxolan-2-yl)ethyl]thiourea?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-(oxolan-2-yl)ethyl]thiourea (CID 2954792) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-(oxolan-2-yl)ethyl]thiourea.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-(oxolan-2-yl)ethyl]thiourea?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-(oxolan-2-yl)ethyl]thiourea is COc1ccc(CCNC(=S)NC(C)C2CCCO2)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-(oxolan-2-yl)ethyl]thiourea?
The InChIKey is KILQWPLQZMLGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-12(14-5-4-10-22-14)19-17(23)18-9-8-13-6-7-15(20-2)16(11-13)21-3/h6-7,11-12,14H,4-5,8-10H2,1-3H3,(H2,18,19,23).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-(oxolan-2-yl)ethyl]thiourea?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-(oxolan-2-yl)ethyl]thiourea has a molecular weight of 338.47 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-(oxolan-2-yl)ethyl]thiourea is sourced from PubChem (CID 2954792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).