1-[1-(1-adamantyl)butyl]-3-(2,4-dimethoxyphenyl)thiourea

C23H34N2O2S — CID 2955544

IUPAC1-[1-(1-adamantyl)butyl]-3-(2,4-dimethoxyphenyl)thiourea
SMILESCCCC(NC(=S)Nc1ccc(OC)cc1OC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H34N2O2S/c1-4-5-21(23-12-15-8-16(13-23)10-17(9-15)14-23)25-22(28)24-19-7-6-18(26-2)11-20(19)27-3/h6-7,11,15-17,21H,4-5,8-10,12-14H2,1-3H3,(H2,24,25,28)
InChIKeyUPSGMDQALGWRTK-UHFFFAOYSA-N
MW402.60 g/mol
LogP5.38
Rot. Bonds7

About 1-[1-(1-adamantyl)butyl]-3-(2,4-dimethoxyphenyl)thiourea

1-[1-(1-adamantyl)butyl]-3-(2,4-dimethoxyphenyl)thiourea (PubChem CID 2955544) has the molecular formula C23H34N2O2S and a molecular weight of 402.60 g/mol. Its IUPAC name is 1-[1-(1-adamantyl)butyl]-3-(2,4-dimethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[1-(1-adamantyl)butyl]-3-(2,4-dimethoxyphenyl)thiourea
PubChem CID2955544
Molecular FormulaC23H34N2O2S
Molecular Weight402.60 g/mol
Exact Mass402.23
IUPAC Name1-[1-(1-adamantyl)butyl]-3-(2,4-dimethoxyphenyl)thiourea
SMILESCCCC(NC(=S)Nc1ccc(OC)cc1OC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H34N2O2S/c1-4-5-21(23-12-15-8-16(13-23)10-17(9-15)14-23)25-22(28)24-19-7-6-18(26-2)11-20(19)27-3/h6-7,11,15-17,21H,4-5,8-10,12-14H2,1-3H3,(H2,24,25,28)
InChIKeyUPSGMDQALGWRTK-UHFFFAOYSA-N
XLogP5.38
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.60
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dimethoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
CID 100651831
1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)thiourea
CID 800539
1-(2,4-dimethoxyphenyl)-3-undecylthiourea
CID 19651293
1-(2,4-dimethoxyphenyl)-3-octylthiourea
CID 4299563
1-(2,4-dimethoxyphenyl)-3-[(2S)-1-(2-methoxyphenoxy)propan-2-yl]thiourea
CID 100751227
1-(2,4-dimethoxyphenyl)-3-[(2S)-1-phenoxypropan-2-yl]thiourea
CID 100750356
1-adamantyl-[2-(2,4-dimethoxyanilino)-2-oxoethyl]azanium
CID 7666342
2-(2,4-dimethoxyanilino)-N-pentan-2-ylacetamide
CID 60688672
1-(2,4-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)cyclopentyl]thiourea
CID 100766554
1-(2,4-dimethoxyphenyl)-3-[1-(4-fluorophenyl)ethyl]thiourea
CID 133215327
N'-(2,4-dimethoxyphenyl)-N-propyloxamide
CID 44995967
1-(2,4-dimethoxyphenyl)-3-[(1S)-1-(2,5-dimethylphenyl)ethyl]thiourea
CID 2207743

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-adamantyl)butyl]-3-(2,4-dimethoxyphenyl)thiourea?
The IUPAC name of 1-[1-(1-adamantyl)butyl]-3-(2,4-dimethoxyphenyl)thiourea (CID 2955544) is 1-[1-(1-adamantyl)butyl]-3-(2,4-dimethoxyphenyl)thiourea.
What is the SMILES notation for 1-[1-(1-adamantyl)butyl]-3-(2,4-dimethoxyphenyl)thiourea?
The canonical SMILES for 1-[1-(1-adamantyl)butyl]-3-(2,4-dimethoxyphenyl)thiourea is CCCC(NC(=S)Nc1ccc(OC)cc1OC)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[1-(1-adamantyl)butyl]-3-(2,4-dimethoxyphenyl)thiourea?
The InChIKey is UPSGMDQALGWRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O2S/c1-4-5-21(23-12-15-8-16(13-23)10-17(9-15)14-23)25-22(28)24-19-7-6-18(26-2)11-20(19)27-3/h6-7,11,15-17,21H,4-5,8-10,12-14H2,1-3H3,(H2,24,25,28).
What are the key properties of 1-[1-(1-adamantyl)butyl]-3-(2,4-dimethoxyphenyl)thiourea?
1-[1-(1-adamantyl)butyl]-3-(2,4-dimethoxyphenyl)thiourea has a molecular weight of 402.60 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-adamantyl)butyl]-3-(2,4-dimethoxyphenyl)thiourea is sourced from PubChem (CID 2955544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).