1-(1-adamantyl)-3-(2,6-dimethylphenyl)thiourea

C19H26N2S — CID 3906091

IUPAC1-(1-adamantyl)-3-(2,6-dimethylphenyl)thiourea
SMILESCc1cccc(C)c1NC(=S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H26N2S/c1-12-4-3-5-13(2)17(12)20-18(22)21-19-9-14-6-15(10-19)8-16(7-14)11-19/h3-5,14-16H,6-11H2,1-2H3,(H2,20,21,22)
InChIKeySDMJSGGENGRHBD-UHFFFAOYSA-N
MW314.50 g/mol
LogP4.56
Rot. Bonds2

About 1-(1-adamantyl)-3-(2,6-dimethylphenyl)thiourea

1-(1-adamantyl)-3-(2,6-dimethylphenyl)thiourea (PubChem CID 3906091) has the molecular formula C19H26N2S and a molecular weight of 314.50 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(2,6-dimethylphenyl)thiourea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-(2,6-dimethylphenyl)thiourea
PubChem CID3906091
Molecular FormulaC19H26N2S
Molecular Weight314.50 g/mol
Exact Mass314.18
IUPAC Name1-(1-adamantyl)-3-(2,6-dimethylphenyl)thiourea
SMILESCc1cccc(C)c1NC(=S)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H26N2S/c1-12-4-3-5-13(2)17(12)20-18(22)21-19-9-14-6-15(10-19)8-16(7-14)11-19/h3-5,14-16H,6-11H2,1-2H3,(H2,20,21,22)
InChIKeySDMJSGGENGRHBD-UHFFFAOYSA-N
XLogP4.56
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1-adamantyl)-3-(4-bromophenyl)thiourea
CID 19651523
(2S)-2-(1-adamantylamino)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 9358459
1-(1-adamantyl)-3-(4-ethoxyphenyl)thiourea
CID 2890490
1-(1-adamantyl)-3-[(E)-(2,3-dihydroxyphenyl)methylideneamino]thiourea
CID 137251423
1-(1-adamantyl)-3-[(Z)-benzylideneamino]thiourea
CID 5387330
N-(1-adamantylcarbamoyl)-2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 55364697
N-(1-adamantyl)-4-(2-methylphenyl)piperazine-1-carbothioamide
CID 3671633
2-[[2-(1-adamantylsulfanyl)acetyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 8513401
2-(1-adamantylamino)-N-(2,3-dimethylphenyl)acetamide
CID 7536722
1-(1-adamantyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 136716051
N-(1-adamantyl)-3-(2-methylanilino)propanamide
CID 37248010
N-(2-methylphenyl)adamantan-1-amine
CID 68755177

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-(2,6-dimethylphenyl)thiourea?
The IUPAC name of 1-(1-adamantyl)-3-(2,6-dimethylphenyl)thiourea (CID 3906091) is 1-(1-adamantyl)-3-(2,6-dimethylphenyl)thiourea.
What is the SMILES notation for 1-(1-adamantyl)-3-(2,6-dimethylphenyl)thiourea?
The canonical SMILES for 1-(1-adamantyl)-3-(2,6-dimethylphenyl)thiourea is Cc1cccc(C)c1NC(=S)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-(2,6-dimethylphenyl)thiourea?
The InChIKey is SDMJSGGENGRHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2S/c1-12-4-3-5-13(2)17(12)20-18(22)21-19-9-14-6-15(10-19)8-16(7-14)11-19/h3-5,14-16H,6-11H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-(1-adamantyl)-3-(2,6-dimethylphenyl)thiourea?
1-(1-adamantyl)-3-(2,6-dimethylphenyl)thiourea has a molecular weight of 314.50 g/mol, XLogP of 4.56, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-(2,6-dimethylphenyl)thiourea is sourced from PubChem (CID 3906091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).