1-(4-cyanophenyl)-3-(3,5-dimethyl-1-adamantyl)thiourea

C20H25N3S — CID 166594854

IUPAC1-(4-cyanophenyl)-3-(3,5-dimethyl-1-adamantyl)thiourea
SMILESCC12CC3CC(C)(C1)CC(NC(=S)Nc1ccc(C#N)cc1)(C3)C2
InChIInChI=1S/C20H25N3S/c1-18-7-15-8-19(2,11-18)13-20(9-15,12-18)23-17(24)22-16-5-3-14(10-21)4-6-16/h3-6,15H,7-9,11-13H2,1-2H3,(H2,22,23,24)
InChIKeyRZSRHSBODJAADF-UHFFFAOYSA-N
MW339.51 g/mol
LogP4.59
Rot. Bonds2

About 1-(4-cyanophenyl)-3-(3,5-dimethyl-1-adamantyl)thiourea

1-(4-cyanophenyl)-3-(3,5-dimethyl-1-adamantyl)thiourea (PubChem CID 166594854) has the molecular formula C20H25N3S and a molecular weight of 339.51 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-(3,5-dimethyl-1-adamantyl)thiourea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-(3,5-dimethyl-1-adamantyl)thiourea
PubChem CID166594854
Molecular FormulaC20H25N3S
Molecular Weight339.51 g/mol
Exact Mass339.18
IUPAC Name1-(4-cyanophenyl)-3-(3,5-dimethyl-1-adamantyl)thiourea
SMILESCC12CC3CC(C)(C1)CC(NC(=S)Nc1ccc(C#N)cc1)(C3)C2
InChIInChI=1S/C20H25N3S/c1-18-7-15-8-19(2,11-18)13-20(9-15,12-18)23-17(24)22-16-5-3-14(10-21)4-6-16/h3-6,15H,7-9,11-13H2,1-2H3,(H2,22,23,24)
InChIKeyRZSRHSBODJAADF-UHFFFAOYSA-N
XLogP4.59
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.51
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-(3,5-dimethyl-1-adamantyl)thiourea?
The IUPAC name of 1-(4-cyanophenyl)-3-(3,5-dimethyl-1-adamantyl)thiourea (CID 166594854) is 1-(4-cyanophenyl)-3-(3,5-dimethyl-1-adamantyl)thiourea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-(3,5-dimethyl-1-adamantyl)thiourea?
The canonical SMILES for 1-(4-cyanophenyl)-3-(3,5-dimethyl-1-adamantyl)thiourea is CC12CC3CC(C)(C1)CC(NC(=S)Nc1ccc(C#N)cc1)(C3)C2.
What is the InChIKey of 1-(4-cyanophenyl)-3-(3,5-dimethyl-1-adamantyl)thiourea?
The InChIKey is RZSRHSBODJAADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3S/c1-18-7-15-8-19(2,11-18)13-20(9-15,12-18)23-17(24)22-16-5-3-14(10-21)4-6-16/h3-6,15H,7-9,11-13H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-(4-cyanophenyl)-3-(3,5-dimethyl-1-adamantyl)thiourea?
1-(4-cyanophenyl)-3-(3,5-dimethyl-1-adamantyl)thiourea has a molecular weight of 339.51 g/mol, XLogP of 4.59, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-(3,5-dimethyl-1-adamantyl)thiourea is sourced from PubChem (CID 166594854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).