1-(4-butan-2-ylphenyl)-3-(3,4-dimethoxyphenyl)thiourea

C19H24N2O2S — CID 2954491

IUPAC1-(4-butan-2-ylphenyl)-3-(3,4-dimethoxyphenyl)thiourea
SMILESCCC(C)c1ccc(NC(=S)Nc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C19H24N2O2S/c1-5-13(2)14-6-8-15(9-7-14)20-19(24)21-16-10-11-17(22-3)18(12-16)23-4/h6-13H,5H2,1-4H3,(H2,20,21,24)
InChIKeyOCGRAYOBSHCJQP-UHFFFAOYSA-N
MW344.48 g/mol
LogP5.03
Rot. Bonds6

About 1-(4-butan-2-ylphenyl)-3-(3,4-dimethoxyphenyl)thiourea

1-(4-butan-2-ylphenyl)-3-(3,4-dimethoxyphenyl)thiourea (PubChem CID 2954491) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is 1-(4-butan-2-ylphenyl)-3-(3,4-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(4-butan-2-ylphenyl)-3-(3,4-dimethoxyphenyl)thiourea
PubChem CID2954491
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC Name1-(4-butan-2-ylphenyl)-3-(3,4-dimethoxyphenyl)thiourea
SMILESCCC(C)c1ccc(NC(=S)Nc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C19H24N2O2S/c1-5-13(2)14-6-8-15(9-7-14)20-19(24)21-16-10-11-17(22-3)18(12-16)23-4/h6-13H,5H2,1-4H3,(H2,20,21,24)
InChIKeyOCGRAYOBSHCJQP-UHFFFAOYSA-N
XLogP5.03
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.48
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(4-butan-2-ylphenyl)-3-(3,4-dimethoxyphenyl)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-Benzyl-3-(3-methoxyphenyl)thiourea
CID 698354
(3-Phenethyloxyphenyl)thiourea
CID 5277317
1-(2,3-dihydro-1H-inden-5-yl)-3-(3,4-dimethoxyphenyl)urea
CID 6465440
N-(4-ethylphenyl)-4-(3-methoxyphenyl)piperazine-1-carbothioamide
CID 1448240
4-benzyl-N-(3,4-dimethoxyphenyl)piperidine-1-carbothioamide
CID 2212069
N-(3,4-dimethoxyphenyl)-2-methyl-1-indolinecarbothioamide
CID 2957378
1-(1,3-Benzodioxol-5-yl)-3-(2,4,6-trimethylphenyl)urea
CID 17282505
5-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)-1H-imidazole-2-thione
CID 2135732
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}urea
CID 2309238
1-(4-Ethylphenyl)-3-(3-methoxyphenyl)urea
CID 6469717
1-[2-(1-Cyclohexylmethyl-piperidin-4-yl)-ethyl]-3-(3,4-dimethoxy-phenyl)-thiourea
CID 10454784
3-{4-[3-(3,4-Dimethoxy-phenyl)-ureido]-phenyl}-N-hydroxy-acrylamide
CID 11068279

Frequently Asked Questions

What is the IUPAC name of 1-(4-butan-2-ylphenyl)-3-(3,4-dimethoxyphenyl)thiourea?
The IUPAC name of 1-(4-butan-2-ylphenyl)-3-(3,4-dimethoxyphenyl)thiourea (CID 2954491) is 1-(4-butan-2-ylphenyl)-3-(3,4-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-(4-butan-2-ylphenyl)-3-(3,4-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-(4-butan-2-ylphenyl)-3-(3,4-dimethoxyphenyl)thiourea is CCC(C)c1ccc(NC(=S)Nc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 1-(4-butan-2-ylphenyl)-3-(3,4-dimethoxyphenyl)thiourea?
The InChIKey is OCGRAYOBSHCJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S/c1-5-13(2)14-6-8-15(9-7-14)20-19(24)21-16-10-11-17(22-3)18(12-16)23-4/h6-13H,5H2,1-4H3,(H2,20,21,24).
What are the key properties of 1-(4-butan-2-ylphenyl)-3-(3,4-dimethoxyphenyl)thiourea?
1-(4-butan-2-ylphenyl)-3-(3,4-dimethoxyphenyl)thiourea has a molecular weight of 344.48 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butan-2-ylphenyl)-3-(3,4-dimethoxyphenyl)thiourea is sourced from PubChem (CID 2954491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).