[5-(1-adamantyl)-2-methylphenyl]thiourea

C18H24N2S — CID 169359271

IUPAC[5-(1-adamantyl)-2-methylphenyl]thiourea
SMILESCc1ccc(C23CC4CC(CC(C4)C2)C3)cc1NC(N)=S
InChIInChI=1S/C18H24N2S/c1-11-2-3-15(7-16(11)20-17(19)21)18-8-12-4-13(9-18)6-14(5-12)10-18/h2-3,7,12-14H,4-6,8-10H2,1H3,(H3,19,20,21)
InChIKeyMJVUJOCBIAFFNL-UHFFFAOYSA-N
MW300.47 g/mol
LogP4.12
Rot. Bonds2

About [5-(1-adamantyl)-2-methylphenyl]thiourea

[5-(1-adamantyl)-2-methylphenyl]thiourea (PubChem CID 169359271) has the molecular formula C18H24N2S and a molecular weight of 300.47 g/mol. Its IUPAC name is [5-(1-adamantyl)-2-methylphenyl]thiourea.

Molecular Properties

Compound Name[5-(1-adamantyl)-2-methylphenyl]thiourea
PubChem CID169359271
Molecular FormulaC18H24N2S
Molecular Weight300.47 g/mol
Exact Mass300.17
IUPAC Name[5-(1-adamantyl)-2-methylphenyl]thiourea
SMILESCc1ccc(C23CC4CC(CC(C4)C2)C3)cc1NC(N)=S
InChIInChI=1S/C18H24N2S/c1-11-2-3-15(7-16(11)20-17(19)21)18-8-12-4-13(9-18)6-14(5-12)10-18/h2-3,7,12-14H,4-6,8-10H2,1H3,(H3,19,20,21)
InChIKeyMJVUJOCBIAFFNL-UHFFFAOYSA-N
XLogP4.12
TPSA38.05 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 ≤ 54.12
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

5-(1-adamantyl)-2-methylaniline;hydrochloride
CID 75485274
2-[5-(1-adamantyl)-2-(methylamino)anilino]ethene-1,1,2-tricarbonitrile
CID 168607732
N-[4-(1-adamantyl)-2-methylphenyl]-2,2,2-trifluoroacetamide
CID 91679525
N-[4-(1-adamantyl)-2-methylphenyl]-4-amino-3-methylbenzamide
CID 91679540
1-[4-(1-adamantyl)phenyl]-3-methylthiourea
CID 2881716
N-[4-(1-adamantyl)-2-bromophenyl]-4-amino-3-methylbenzamide
CID 91679538
4-(1-adamantyl)-2-aminophenol
CID 66922251
(2-methyl-5-nitrosophenyl)thiourea
CID 88970729
1-[4-[4-(1-adamantyl)-2-methylphenyl]phenyl]adamantane
CID 86630166
2,7-bis(1-adamantyl)-9,9-bis(3,4-dimethylphenyl)fluorene
CID 90865603
1-[(1R)-1-(1-adamantyl)ethyl]-3-(2,5-dimethylphenyl)thiourea
CID 8614549
(2-methyl-5-sulfamoylphenyl)thiourea
CID 169356925

Frequently Asked Questions

What is the IUPAC name of [5-(1-adamantyl)-2-methylphenyl]thiourea?
The IUPAC name of [5-(1-adamantyl)-2-methylphenyl]thiourea (CID 169359271) is [5-(1-adamantyl)-2-methylphenyl]thiourea.
What is the SMILES notation for [5-(1-adamantyl)-2-methylphenyl]thiourea?
The canonical SMILES for [5-(1-adamantyl)-2-methylphenyl]thiourea is Cc1ccc(C23CC4CC(CC(C4)C2)C3)cc1NC(N)=S.
What is the InChIKey of [5-(1-adamantyl)-2-methylphenyl]thiourea?
The InChIKey is MJVUJOCBIAFFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2S/c1-11-2-3-15(7-16(11)20-17(19)21)18-8-12-4-13(9-18)6-14(5-12)10-18/h2-3,7,12-14H,4-6,8-10H2,1H3,(H3,19,20,21).
What are the key properties of [5-(1-adamantyl)-2-methylphenyl]thiourea?
[5-(1-adamantyl)-2-methylphenyl]thiourea has a molecular weight of 300.47 g/mol, XLogP of 4.12, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1-adamantyl)-2-methylphenyl]thiourea is sourced from PubChem (CID 169359271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).