3-(1-adamantyl)-1,1-bis(pyridin-2-ylmethyl)thiourea

C23H28N4S — CID 23736254

IUPAC3-(1-adamantyl)-1,1-bis(pyridin-2-ylmethyl)thiourea
SMILESS=C(NC12CC3CC(CC(C3)C1)C2)N(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C23H28N4S/c28-22(26-23-12-17-9-18(13-23)11-19(10-17)14-23)27(15-20-5-1-3-7-24-20)16-21-6-2-4-8-25-21/h1-8,17-19H,9-16H2,(H,26,28)
InChIKeyQUPHTNAMFJIDCS-UHFFFAOYSA-N
MW392.57 g/mol
LogP4.32
Rot. Bonds5

About 3-(1-adamantyl)-1,1-bis(pyridin-2-ylmethyl)thiourea

3-(1-adamantyl)-1,1-bis(pyridin-2-ylmethyl)thiourea (PubChem CID 23736254) has the molecular formula C23H28N4S and a molecular weight of 392.57 g/mol. Its IUPAC name is 3-(1-adamantyl)-1,1-bis(pyridin-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(1-adamantyl)-1,1-bis(pyridin-2-ylmethyl)thiourea
PubChem CID23736254
Molecular FormulaC23H28N4S
Molecular Weight392.57 g/mol
Exact Mass392.20
IUPAC Name3-(1-adamantyl)-1,1-bis(pyridin-2-ylmethyl)thiourea
SMILESS=C(NC12CC3CC(CC(C3)C1)C2)N(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C23H28N4S/c28-22(26-23-12-17-9-18(13-23)11-19(10-17)14-23)27(15-20-5-1-3-7-24-20)16-21-6-2-4-8-25-21/h1-8,17-19H,9-16H2,(H,26,28)
InChIKeyQUPHTNAMFJIDCS-UHFFFAOYSA-N
XLogP4.32
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1-adamantyl)-1-methyl-1-(pyridin-2-ylmethyl)thiourea
CID 13414451
N-[3-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-3-oxopropyl]adamantane-1-carboxamide
CID 55981551
2-(1-adamantylmethyl)pyridine
CID 584969
3-cyclooctyl-1-(pyridin-2-ylmethyl)-1-(thiophen-2-ylmethyl)thiourea
CID 17065699
N-(3-pyridin-2-ylpropyl)adamantane-1-carboxamide
CID 110661008
1-(1-adamantylamino)-3-pyridin-2-ylpropan-2-one
CID 158709731
3-(1-adamantylcarbamoylamino)-N-methyl-N-(2-pyridin-2-ylethyl)propanamide
CID 134017559
3-(4-tert-butylphenyl)-1,1-bis(pyridin-2-ylmethyl)thiourea
CID 23789776
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)thiourea
CID 3432695
1-[(3-chlorophenyl)methyl]-1-(pyridin-2-ylmethyl)-3-(2,2,6,6-tetramethylpiperidin-4-yl)thiourea
CID 17065776
2-(1-adamantyl)-N-(2-hydroxyphenyl)-N-(pyridin-2-ylmethyl)acetamide
CID 108755936
1-(1-adamantyl)-3-pyridin-2-ylpropan-2-ol
CID 79995222

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-1,1-bis(pyridin-2-ylmethyl)thiourea?
The IUPAC name of 3-(1-adamantyl)-1,1-bis(pyridin-2-ylmethyl)thiourea (CID 23736254) is 3-(1-adamantyl)-1,1-bis(pyridin-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(1-adamantyl)-1,1-bis(pyridin-2-ylmethyl)thiourea?
The canonical SMILES for 3-(1-adamantyl)-1,1-bis(pyridin-2-ylmethyl)thiourea is S=C(NC12CC3CC(CC(C3)C1)C2)N(Cc1ccccn1)Cc1ccccn1.
What is the InChIKey of 3-(1-adamantyl)-1,1-bis(pyridin-2-ylmethyl)thiourea?
The InChIKey is QUPHTNAMFJIDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4S/c28-22(26-23-12-17-9-18(13-23)11-19(10-17)14-23)27(15-20-5-1-3-7-24-20)16-21-6-2-4-8-25-21/h1-8,17-19H,9-16H2,(H,26,28).
What are the key properties of 3-(1-adamantyl)-1,1-bis(pyridin-2-ylmethyl)thiourea?
3-(1-adamantyl)-1,1-bis(pyridin-2-ylmethyl)thiourea has a molecular weight of 392.57 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-1,1-bis(pyridin-2-ylmethyl)thiourea is sourced from PubChem (CID 23736254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).