1-(3,4-dimethoxyphenyl)-3-octylthiourea

C17H28N2O2S — CID 19651030

IUPAC1-(3,4-dimethoxyphenyl)-3-octylthiourea
SMILESCCCCCCCCNC(=S)Nc1ccc(OC)c(OC)c1
InChIInChI=1S/C17H28N2O2S/c1-4-5-6-7-8-9-12-18-17(22)19-14-10-11-15(20-2)16(13-14)21-3/h10-11,13H,4-9,12H2,1-3H3,(H2,18,19,22)
InChIKeyVVIOXSAIDXUNDC-UHFFFAOYSA-N
MW324.49 g/mol
LogP4.35
Rot. Bonds10

About 1-(3,4-dimethoxyphenyl)-3-octylthiourea

1-(3,4-dimethoxyphenyl)-3-octylthiourea (PubChem CID 19651030) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-3-octylthiourea.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-3-octylthiourea
PubChem CID19651030
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC Name1-(3,4-dimethoxyphenyl)-3-octylthiourea
SMILESCCCCCCCCNC(=S)Nc1ccc(OC)c(OC)c1
InChIInChI=1S/C17H28N2O2S/c1-4-5-6-7-8-9-12-18-17(22)19-14-10-11-15(20-2)16(13-14)21-3/h10-11,13H,4-9,12H2,1-3H3,(H2,18,19,22)
InChIKeyVVIOXSAIDXUNDC-UHFFFAOYSA-N
XLogP4.35
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3,4-dimethoxyphenyl)-3-octylthiourea 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-(3,4-dimethoxyphenyl)-3-(3-methoxypropyl)thiourea
CID 2725123
1-decyl-3-(3,4-dimethylphenyl)thiourea
CID 19651197
1-dodecyl-3-(4-methoxyphenyl)thiourea
CID 19651361
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331
1-(3-methoxyphenyl)-3-nonylthiourea
CID 19651092
1-(3-methoxyphenyl)-3-pentylthiourea
CID 8619704
1-(3,4-dimethoxyphenyl)-3-(2-phenylethyl)thiourea
CID 7738775
4-N-(3,4-dimethoxyphenyl)-1-N-pentylbenzene-1,4-dicarboxamide
CID 109048755
1-decyl-3-(3,4-dichlorophenyl)thiourea
CID 19651195
1-(3-benzylsulfanylpropyl)-3-(3,4-dimethoxyphenyl)thiourea
CID 100691949
1-(3,4-dimethoxyphenyl)-3-[3-(2-ethoxyphenyl)propyl]thiourea
CID 100614905
1-dodecyl-3-(4-ethylphenyl)thiourea
CID 19651364

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-3-octylthiourea?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-3-octylthiourea (CID 19651030) is 1-(3,4-dimethoxyphenyl)-3-octylthiourea.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-3-octylthiourea?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-3-octylthiourea is CCCCCCCCNC(=S)Nc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-3-octylthiourea?
The InChIKey is VVIOXSAIDXUNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2S/c1-4-5-6-7-8-9-12-18-17(22)19-14-10-11-15(20-2)16(13-14)21-3/h10-11,13H,4-9,12H2,1-3H3,(H2,18,19,22).
What are the key properties of 1-(3,4-dimethoxyphenyl)-3-octylthiourea?
1-(3,4-dimethoxyphenyl)-3-octylthiourea has a molecular weight of 324.49 g/mol, XLogP of 4.35, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-3-octylthiourea is sourced from PubChem (CID 19651030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).