1-[1-(3,4-dimethoxyphenyl)ethyl]-3-prop-2-enylthiourea

C14H20N2O2S — CID 19675678

IUPAC1-[1-(3,4-dimethoxyphenyl)ethyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NC(C)c1ccc(OC)c(OC)c1
InChIInChI=1S/C14H20N2O2S/c1-5-8-15-14(19)16-10(2)11-6-7-12(17-3)13(9-11)18-4/h5-7,9-10H,1,8H2,2-4H3,(H2,15,16,19)
InChIKeyJMJZQSOEBMXCDV-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.41
Rot. Bonds6

About 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-prop-2-enylthiourea

1-[1-(3,4-dimethoxyphenyl)ethyl]-3-prop-2-enylthiourea (PubChem CID 19675678) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-[1-(3,4-dimethoxyphenyl)ethyl]-3-prop-2-enylthiourea
PubChem CID19675678
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name1-[1-(3,4-dimethoxyphenyl)ethyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NC(C)c1ccc(OC)c(OC)c1
InChIInChI=1S/C14H20N2O2S/c1-5-8-15-14(19)16-10(2)11-6-7-12(17-3)13(9-11)18-4/h5-7,9-10H,1,8H2,2-4H3,(H2,15,16,19)
InChIKeyJMJZQSOEBMXCDV-UHFFFAOYSA-N
XLogP2.41
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3,4-dimethoxyphenyl)ethylamino]-N-prop-2-enylpropanamide
CID 61066639
1-[(1S)-1-(4-methoxyphenyl)propyl]-3-prop-2-enylthiourea
CID 9218072
1-(4-chlorophenyl)-3-[1-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 19675632
3,4-dimethoxy-N-(prop-2-enylcarbamothioyl)benzamide
CID 18822898
1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 100743053
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[1-(4-methoxyphenyl)ethyl]thiourea
CID 19675863
1-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 62359902
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(4-nitrophenyl)thiourea
CID 19675646
1-(3,4-dimethoxyphenyl)-N-prop-2-enylpropan-1-amine
CID 43200540
N'-[1-(3,4-dimethoxyphenyl)ethyl]-N-(2-methylpropyl)oxamide
CID 108504806
1-(3,4-dimethoxyphenyl)-3-[(1R)-1-(3,4-dimethylphenyl)ethyl]thiourea
CID 978145
2-[4-[(1S)-1-hydroxyethyl]-2-methoxyphenoxy]-N-prop-2-enylacetamide
CID 63364462

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-prop-2-enylthiourea?
The IUPAC name of 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-prop-2-enylthiourea (CID 19675678) is 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-prop-2-enylthiourea is C=CCNC(=S)NC(C)c1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-prop-2-enylthiourea?
The InChIKey is JMJZQSOEBMXCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-5-8-15-14(19)16-10(2)11-6-7-12(17-3)13(9-11)18-4/h5-7,9-10H,1,8H2,2-4H3,(H2,15,16,19).
What are the key properties of 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-prop-2-enylthiourea?
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-prop-2-enylthiourea has a molecular weight of 280.39 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-prop-2-enylthiourea is sourced from PubChem (CID 19675678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).