3-(1-adamantyl)-1-methyl-1-(pyridin-2-ylmethyl)thiourea

C18H25N3S — CID 13414451

IUPAC3-(1-adamantyl)-1-methyl-1-(pyridin-2-ylmethyl)thiourea
SMILESCN(Cc1ccccn1)C(=S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H25N3S/c1-21(12-16-4-2-3-5-19-16)17(22)20-18-9-13-6-14(10-18)8-15(7-13)11-18/h2-5,13-15H,6-12H2,1H3,(H,20,22)
InChIKeyWUAXHIMNWYEREX-UHFFFAOYSA-N
MW315.49 g/mol
LogP3.36
Rot. Bonds3

About 3-(1-adamantyl)-1-methyl-1-(pyridin-2-ylmethyl)thiourea

3-(1-adamantyl)-1-methyl-1-(pyridin-2-ylmethyl)thiourea (PubChem CID 13414451) has the molecular formula C18H25N3S and a molecular weight of 315.49 g/mol. Its IUPAC name is 3-(1-adamantyl)-1-methyl-1-(pyridin-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(1-adamantyl)-1-methyl-1-(pyridin-2-ylmethyl)thiourea
PubChem CID13414451
Molecular FormulaC18H25N3S
Molecular Weight315.49 g/mol
Exact Mass315.18
IUPAC Name3-(1-adamantyl)-1-methyl-1-(pyridin-2-ylmethyl)thiourea
SMILESCN(Cc1ccccn1)C(=S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H25N3S/c1-21(12-16-4-2-3-5-19-16)17(22)20-18-9-13-6-14(10-18)8-15(7-13)11-18/h2-5,13-15H,6-12H2,1H3,(H,20,22)
InChIKeyWUAXHIMNWYEREX-UHFFFAOYSA-N
XLogP3.36
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.49
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(1-adamantyl)-1-methyl-1-(pyridin-2-ylmethyl)thiourea 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

3-(1-adamantyl)-1,1-bis(pyridin-2-ylmethyl)thiourea
CID 23736254
1-methyl-3-phenyl-1-(pyridin-2-ylmethyl)thiourea
CID 115587724
3-(1-adamantylcarbamoylamino)-N-methyl-N-(2-pyridin-2-ylethyl)propanamide
CID 134017559
1-amino-N-methyl-N-(pyridin-2-ylmethyl)cyclopropane-1-carboxamide
CID 65466995
2-(1-adamantylmethyl)pyridine
CID 584969
N-[3-[methyl(2-pyridin-2-ylethyl)amino]-3-oxopropyl]adamantane-1-carboxamide
CID 134017600
1-(1-adamantylamino)-3-pyridin-2-ylpropan-2-one
CID 158709731
1-carbamothioyl-N-methyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide
CID 80589192
2-methyl-3-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 55105026
N-[3-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-3-oxopropyl]adamantane-1-carboxamide
CID 55981551
N-methyl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;hydrochloride
CID 174963433
ethane;N-methyl-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 145471467

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-1-methyl-1-(pyridin-2-ylmethyl)thiourea?
The IUPAC name of 3-(1-adamantyl)-1-methyl-1-(pyridin-2-ylmethyl)thiourea (CID 13414451) is 3-(1-adamantyl)-1-methyl-1-(pyridin-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(1-adamantyl)-1-methyl-1-(pyridin-2-ylmethyl)thiourea?
The canonical SMILES for 3-(1-adamantyl)-1-methyl-1-(pyridin-2-ylmethyl)thiourea is CN(Cc1ccccn1)C(=S)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)-1-methyl-1-(pyridin-2-ylmethyl)thiourea?
The InChIKey is WUAXHIMNWYEREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3S/c1-21(12-16-4-2-3-5-19-16)17(22)20-18-9-13-6-14(10-18)8-15(7-13)11-18/h2-5,13-15H,6-12H2,1H3,(H,20,22).
What are the key properties of 3-(1-adamantyl)-1-methyl-1-(pyridin-2-ylmethyl)thiourea?
3-(1-adamantyl)-1-methyl-1-(pyridin-2-ylmethyl)thiourea has a molecular weight of 315.49 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-1-methyl-1-(pyridin-2-ylmethyl)thiourea is sourced from PubChem (CID 13414451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).