1-[4-(1-adamantyl)phenyl]-3-methylthiourea

C18H24N2S — CID 2881716

IUPAC1-[4-(1-adamantyl)phenyl]-3-methylthiourea
SMILESCNC(=S)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C18H24N2S/c1-19-17(21)20-16-4-2-15(3-5-16)18-9-12-6-13(10-18)8-14(7-12)11-18/h2-5,12-14H,6-11H2,1H3,(H2,19,20,21)
InChIKeyLDCKVPAIAYTJBO-UHFFFAOYSA-N
MW300.47 g/mol
LogP4.07
Rot. Bonds2

About 1-[4-(1-adamantyl)phenyl]-3-methylthiourea

1-[4-(1-adamantyl)phenyl]-3-methylthiourea (PubChem CID 2881716) has the molecular formula C18H24N2S and a molecular weight of 300.47 g/mol. Its IUPAC name is 1-[4-(1-adamantyl)phenyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[4-(1-adamantyl)phenyl]-3-methylthiourea
PubChem CID2881716
Molecular FormulaC18H24N2S
Molecular Weight300.47 g/mol
Exact Mass300.17
IUPAC Name1-[4-(1-adamantyl)phenyl]-3-methylthiourea
SMILESCNC(=S)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C18H24N2S/c1-19-17(21)20-16-4-2-15(3-5-16)18-9-12-6-13(10-18)8-14(7-12)11-18/h2-5,12-14H,6-11H2,1H3,(H2,19,20,21)
InChIKeyLDCKVPAIAYTJBO-UHFFFAOYSA-N
XLogP4.07
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 54.07
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

Thiourea, N-phenyl-N'-(3-phenylpropyl)-
CID 3549496
1-(4-Tert.-butylphenyl)-2-thiourea
CID 2765754
5-[2-(Cyclohexen-1-yl)ethyl]-1-(4-methylphenyl)-1,3,5-triazinane-2-thione
CID 929624
N-bicyclo[2.2.1]hept-5-en-2-yl-N'-(4-isopropylphenyl)thiourea
CID 2809374
1-Methyl-3-(4-methylphenyl)thiourea
CID 679503
1-Benzyl-3-(2,4-dimethyl-phenyl)-thiourea
CID 765098
1-Benzyl-3-(3,4-dimethylphenyl)thiourea
CID 820146
1-(2-Tert-butylphenyl)-3-cyclohexylthiourea
CID 2349790
1-[3-(Dimethylamino)propyl]-3-(4-phenylphenyl)thiourea
CID 2486346
1-Cyclohexyl-3-(2-propan-2-ylphenyl)thiourea
CID 4076591
1-(2-Tert-butylphenyl)-3-cyclopentylthiourea
CID 20412979
1-(4-Butylphenyl)-3-[2-(4-fluorophenyl)ethyl]thiourea
CID 2020334

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-adamantyl)phenyl]-3-methylthiourea?
The IUPAC name of 1-[4-(1-adamantyl)phenyl]-3-methylthiourea (CID 2881716) is 1-[4-(1-adamantyl)phenyl]-3-methylthiourea.
What is the SMILES notation for 1-[4-(1-adamantyl)phenyl]-3-methylthiourea?
The canonical SMILES for 1-[4-(1-adamantyl)phenyl]-3-methylthiourea is CNC(=S)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-[4-(1-adamantyl)phenyl]-3-methylthiourea?
The InChIKey is LDCKVPAIAYTJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2S/c1-19-17(21)20-16-4-2-15(3-5-16)18-9-12-6-13(10-18)8-14(7-12)11-18/h2-5,12-14H,6-11H2,1H3,(H2,19,20,21).
What are the key properties of 1-[4-(1-adamantyl)phenyl]-3-methylthiourea?
1-[4-(1-adamantyl)phenyl]-3-methylthiourea has a molecular weight of 300.47 g/mol, XLogP of 4.07, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-adamantyl)phenyl]-3-methylthiourea is sourced from PubChem (CID 2881716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).