1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea

C20H24N2OS — CID 133216429

IUPAC1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1ccc(NC(=S)NC(C)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C20H24N2OS/c1-5-12-23-19-10-8-18(9-11-19)22-20(24)21-16(4)17-7-6-14(2)15(3)13-17/h5-11,13,16H,1,12H2,2-4H3,(H2,21,22,24)
InChIKeyLINVQWPQFLJOBT-UHFFFAOYSA-N
MW340.49 g/mol
LogP4.92
Rot. Bonds6

About 1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea

1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea (PubChem CID 133216429) has the molecular formula C20H24N2OS and a molecular weight of 340.49 g/mol. Its IUPAC name is 1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea
PubChem CID133216429
Molecular FormulaC20H24N2OS
Molecular Weight340.49 g/mol
Exact Mass340.16
IUPAC Name1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea
SMILESC=CCOc1ccc(NC(=S)NC(C)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C20H24N2OS/c1-5-12-23-19-10-8-18(9-11-19)22-20(24)21-16(4)17-7-6-14(2)15(3)13-17/h5-11,13,16H,1,12H2,2-4H3,(H2,21,22,24)
InChIKeyLINVQWPQFLJOBT-UHFFFAOYSA-N
XLogP4.92
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea 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

1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-ethoxyphenyl)thiourea
CID 19675005
1-[(1R)-1-(4-methylphenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100645255
1-[1-(4-fluorophenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 133215356
N-[1-(3,4-dimethylphenyl)ethyl]-4-prop-2-enoxybenzamide
CID 132650382
1-[1-(3,4-dimethylphenyl)ethyl]-3-phenylthiourea
CID 19674967
1-(4-cyclopentyloxyphenyl)-3-[(1R)-1-(3,4-dimethylphenyl)ethyl]thiourea
CID 100730197
1-(4-cyclopentyloxyphenyl)-3-[1-(3,4-dimethylphenyl)ethyl]thiourea
CID 133216431
1-(3,4-dimethoxyphenyl)-3-[(1R)-1-(3,4-dimethylphenyl)ethyl]thiourea
CID 978145
1-[4-(cyanomethyl)phenyl]-3-[(1S)-1-(3,4-dimethylphenyl)ethyl]thiourea
CID 100729537
1-[1-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxyphenyl)thiourea
CID 133216947
1-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]-3-(4-prop-2-enoxyphenyl)thiourea
CID 100580489
1-[(1R)-1-(4-bromophenyl)ethyl]-3-(3,4-dimethylphenyl)thiourea
CID 8654384

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea?
The IUPAC name of 1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea (CID 133216429) is 1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea.
What is the SMILES notation for 1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea?
The canonical SMILES for 1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea is C=CCOc1ccc(NC(=S)NC(C)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of 1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea?
The InChIKey is LINVQWPQFLJOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2OS/c1-5-12-23-19-10-8-18(9-11-19)22-20(24)21-16(4)17-7-6-14(2)15(3)13-17/h5-11,13,16H,1,12H2,2-4H3,(H2,21,22,24).
What are the key properties of 1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea?
1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea has a molecular weight of 340.49 g/mol, XLogP of 4.92, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dimethylphenyl)ethyl]-3-(4-prop-2-enoxyphenyl)thiourea is sourced from PubChem (CID 133216429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).