1-(1-adamantyl)-3-(3,4-dimethoxyphenyl)thiourea

C19H26N2O2S — CID 3861140

IUPAC1-(1-adamantyl)-3-(3,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NC23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C19H26N2O2S/c1-22-16-4-3-15(8-17(16)23-2)20-18(24)21-19-9-12-5-13(10-19)7-14(6-12)11-19/h3-4,8,12-14H,5-7,9-11H2,1-2H3,(H2,20,21,24)
InChIKeyNESZUUSZWXHIBH-UHFFFAOYSA-N
MW346.50 g/mol
LogP3.96
Rot. Bonds4

About 1-(1-adamantyl)-3-(3,4-dimethoxyphenyl)thiourea

1-(1-adamantyl)-3-(3,4-dimethoxyphenyl)thiourea (PubChem CID 3861140) has the molecular formula C19H26N2O2S and a molecular weight of 346.50 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(3,4-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-(3,4-dimethoxyphenyl)thiourea
PubChem CID3861140
Molecular FormulaC19H26N2O2S
Molecular Weight346.50 g/mol
Exact Mass346.17
IUPAC Name1-(1-adamantyl)-3-(3,4-dimethoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NC23CC4CC(CC(C4)C2)C3)cc1OC
InChIInChI=1S/C19H26N2O2S/c1-22-16-4-3-15(8-17(16)23-2)20-18(24)21-19-9-12-5-13(10-19)7-14(6-12)11-19/h3-4,8,12-14H,5-7,9-11H2,1-2H3,(H2,20,21,24)
InChIKeyNESZUUSZWXHIBH-UHFFFAOYSA-N
XLogP3.96
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(1-adamantyl)-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

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-(3,4-dimethoxyphenyl)thiourea?
The IUPAC name of 1-(1-adamantyl)-3-(3,4-dimethoxyphenyl)thiourea (CID 3861140) is 1-(1-adamantyl)-3-(3,4-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-(1-adamantyl)-3-(3,4-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-(1-adamantyl)-3-(3,4-dimethoxyphenyl)thiourea is COc1ccc(NC(=S)NC23CC4CC(CC(C4)C2)C3)cc1OC.
What is the InChIKey of 1-(1-adamantyl)-3-(3,4-dimethoxyphenyl)thiourea?
The InChIKey is NESZUUSZWXHIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2S/c1-22-16-4-3-15(8-17(16)23-2)20-18(24)21-19-9-12-5-13(10-19)7-14(6-12)11-19/h3-4,8,12-14H,5-7,9-11H2,1-2H3,(H2,20,21,24).
What are the key properties of 1-(1-adamantyl)-3-(3,4-dimethoxyphenyl)thiourea?
1-(1-adamantyl)-3-(3,4-dimethoxyphenyl)thiourea has a molecular weight of 346.50 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-(3,4-dimethoxyphenyl)thiourea is sourced from PubChem (CID 3861140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).