1-(1-adamantyl)-3-[(2-chlorophenyl)methyl]thiourea

C18H23ClN2S — CID 2817295

IUPAC1-(1-adamantyl)-3-[(2-chlorophenyl)methyl]thiourea
SMILESS=C(NCc1ccccc1Cl)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23ClN2S/c19-16-4-2-1-3-15(16)11-20-17(22)21-18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,12-14H,5-11H2,(H2,20,21,22)
InChIKeyGWTLXELXBINPJF-UHFFFAOYSA-N
MW334.92 g/mol
LogP4.27
Rot. Bonds3

About 1-(1-adamantyl)-3-[(2-chlorophenyl)methyl]thiourea

1-(1-adamantyl)-3-[(2-chlorophenyl)methyl]thiourea (PubChem CID 2817295) has the molecular formula C18H23ClN2S and a molecular weight of 334.92 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[(2-chlorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[(2-chlorophenyl)methyl]thiourea
PubChem CID2817295
Molecular FormulaC18H23ClN2S
Molecular Weight334.92 g/mol
Exact Mass334.13
IUPAC Name1-(1-adamantyl)-3-[(2-chlorophenyl)methyl]thiourea
SMILESS=C(NCc1ccccc1Cl)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23ClN2S/c19-16-4-2-1-3-15(16)11-20-17(22)21-18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,12-14H,5-11H2,(H2,20,21,22)
InChIKeyGWTLXELXBINPJF-UHFFFAOYSA-N
XLogP4.27
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.92
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(1-adamantyl)-3-[(2-chlorophenyl)methyl]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

N-[(2-chlorophenyl)methyl]adamantan-1-amine
CID 4719217
2-(1-adamantyl)-N-[(2-chlorophenyl)methyl]acetamide
CID 8934558
(5R,7R)-3-[(2-chlorophenyl)methylamino]adamantan-1-ol
CID 98296417
N-(1-adamantyl)-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide
CID 5237780
N-[(2-chlorophenyl)methyl]cyclobutanecarboxamide
CID 17173308
N-[(2-chlorophenyl)methyl]cyclopropanecarboxamide
CID 899098
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-(adamantane-1-carbonylamino)acetate
CID 7190874
1-[(2-chlorophenyl)methyl]-3-prop-2-enylthiourea
CID 5078182
1-(1-adamantyl)-3-butylthiourea
CID 2828011
N-[(2,6-dichlorophenyl)methyl]adamantan-1-amine
CID 4721689
4-N-(1-adamantyl)-6-N-[(2-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 19143547
N-[(2-chlorophenyl)methyl]-2,2,3,3-tetramethylcyclopropane-1-carboxamide
CID 44586596

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[(2-chlorophenyl)methyl]thiourea?
The IUPAC name of 1-(1-adamantyl)-3-[(2-chlorophenyl)methyl]thiourea (CID 2817295) is 1-(1-adamantyl)-3-[(2-chlorophenyl)methyl]thiourea.
What is the SMILES notation for 1-(1-adamantyl)-3-[(2-chlorophenyl)methyl]thiourea?
The canonical SMILES for 1-(1-adamantyl)-3-[(2-chlorophenyl)methyl]thiourea is S=C(NCc1ccccc1Cl)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[(2-chlorophenyl)methyl]thiourea?
The InChIKey is GWTLXELXBINPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2S/c19-16-4-2-1-3-15(16)11-20-17(22)21-18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,12-14H,5-11H2,(H2,20,21,22).
What are the key properties of 1-(1-adamantyl)-3-[(2-chlorophenyl)methyl]thiourea?
1-(1-adamantyl)-3-[(2-chlorophenyl)methyl]thiourea has a molecular weight of 334.92 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[(2-chlorophenyl)methyl]thiourea is sourced from PubChem (CID 2817295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).