1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)thiourea

C16H20N2O3S — CID 2954103

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)thiourea
SMILESCOc1ccc(CCNC(=S)NCc2ccco2)cc1OC
InChIInChI=1S/C16H20N2O3S/c1-19-14-6-5-12(10-15(14)20-2)7-8-17-16(22)18-11-13-4-3-9-21-13/h3-6,9-10H,7-8,11H2,1-2H3,(H2,17,18,22)
InChIKeyMYPIFQATZHLIIP-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.50
Rot. Bonds7

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)thiourea

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)thiourea (PubChem CID 2954103) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)thiourea
PubChem CID2954103
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)thiourea
SMILESCOc1ccc(CCNC(=S)NCc2ccco2)cc1OC
InChIInChI=1S/C16H20N2O3S/c1-19-14-6-5-12(10-15(14)20-2)7-8-17-16(22)18-11-13-4-3-9-21-13/h3-6,9-10H,7-8,11H2,1-2H3,(H2,17,18,22)
InChIKeyMYPIFQATZHLIIP-UHFFFAOYSA-N
XLogP2.50
TPSA55.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.50
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

N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(furan-2-ylmethyl)propanediamide
CID 108945055
2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-(furan-2-ylmethyl)acetamide
CID 111035892
3-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)propan-1-amine
CID 83461576
1-[2-(4-fluorophenyl)ethyl]-3-(furan-2-ylmethyl)thiourea
CID 8618969
1-[2-(3-chlorophenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 11222686
1-(furan-2-ylmethyl)-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111337598
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331
1-(furan-2-ylmethyl)-3-[2-(3,4,5-trimethoxyphenyl)ethyl]urea
CID 113217080
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(furan-2-ylmethyl)pyrimidine-4,6-diamine
CID 112858579
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(furan-2-ylmethylamino)-6-methylpyrimidine-4-carboxamide
CID 109326799
1-cyclopropyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1-(furan-2-ylmethyl)urea
CID 39977410
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-yl)urea
CID 108868367

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)thiourea (CID 2954103) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)thiourea is COc1ccc(CCNC(=S)NCc2ccco2)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)thiourea?
The InChIKey is MYPIFQATZHLIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-19-14-6-5-12(10-15(14)20-2)7-8-17-16(22)18-11-13-4-3-9-21-13/h3-6,9-10H,7-8,11H2,1-2H3,(H2,17,18,22).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)thiourea?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 320.41 g/mol, XLogP of 2.50, 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-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 2954103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).