3-(3,4-dimethoxyphenyl)prop-2-enylthiourea

C12H16N2O2S — CID 173413865

IUPAC3-(3,4-dimethoxyphenyl)prop-2-enylthiourea
SMILESCOc1ccc(C=CCNC(N)=S)cc1OC
InChIInChI=1S/C12H16N2O2S/c1-15-10-6-5-9(8-11(10)16-2)4-3-7-14-12(13)17/h3-6,8H,7H2,1-2H3,(H3,13,14,17)
InChIKeyZVKGLGOUSXYQLU-UHFFFAOYSA-N
MW252.34 g/mol
LogP1.55
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)prop-2-enylthiourea

3-(3,4-dimethoxyphenyl)prop-2-enylthiourea (PubChem CID 173413865) has the molecular formula C12H16N2O2S and a molecular weight of 252.34 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)prop-2-enylthiourea.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)prop-2-enylthiourea
PubChem CID173413865
Molecular FormulaC12H16N2O2S
Molecular Weight252.34 g/mol
Exact Mass252.09
IUPAC Name3-(3,4-dimethoxyphenyl)prop-2-enylthiourea
SMILESCOc1ccc(C=CCNC(N)=S)cc1OC
InChIInChI=1S/C12H16N2O2S/c1-15-10-6-5-9(8-11(10)16-2)4-3-7-14-12(13)17/h3-6,8H,7H2,1-2H3,(H3,13,14,17)
InChIKeyZVKGLGOUSXYQLU-UHFFFAOYSA-N
XLogP1.55
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3,4-dimethoxyphenyl)prop-2-enylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(3,4-dimethoxyphenyl)prop-2-enyl]cyclopropanamine
CID 79347286
[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl] acetate
CID 5387771
N-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl]acetamide
CID 169465296
tert-butyl N-[3-(3-amino-4-methoxyphenyl)prop-2-enyl]carbamate
CID 169467599
4-[(E)-3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]disulfanyl]prop-1-enyl]-1,2-dimethoxybenzene
CID 122188364
(E)-4-(3,4-dimethoxyphenyl)but-3-enal
CID 87333792
1,2-dimethoxy-4-[(E)-pent-1-enyl]benzene
CID 12892889
N-[(carbamothioylamino)carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3499087
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
(E)-3-(3,4-dimethoxyphenyl)prop-2-enehydrazide
CID 6366846
[(E)-(3,4-dimethoxyphenyl)methylideneamino]thiourea
CID 6474566
benzyl N-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enyl]carbamate
CID 169472836

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)prop-2-enylthiourea?
The IUPAC name of 3-(3,4-dimethoxyphenyl)prop-2-enylthiourea (CID 173413865) is 3-(3,4-dimethoxyphenyl)prop-2-enylthiourea.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)prop-2-enylthiourea?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)prop-2-enylthiourea is COc1ccc(C=CCNC(N)=S)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)prop-2-enylthiourea?
The InChIKey is ZVKGLGOUSXYQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2S/c1-15-10-6-5-9(8-11(10)16-2)4-3-7-14-12(13)17/h3-6,8H,7H2,1-2H3,(H3,13,14,17).
What are the key properties of 3-(3,4-dimethoxyphenyl)prop-2-enylthiourea?
3-(3,4-dimethoxyphenyl)prop-2-enylthiourea has a molecular weight of 252.34 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)prop-2-enylthiourea is sourced from PubChem (CID 173413865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).