1-(2-adamantyl)-3-(3-methoxyphenyl)thiourea

C18H24N2OS — CID 3495008

IUPAC1-(2-adamantyl)-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)NC2C3CC4CC(C3)CC2C4)c1
InChIInChI=1S/C18H24N2OS/c1-21-16-4-2-3-15(10-16)19-18(22)20-17-13-6-11-5-12(8-13)9-14(17)7-11/h2-4,10-14,17H,5-9H2,1H3,(H2,19,20,22)
InChIKeyMIAAPNAWRMHVNA-UHFFFAOYSA-N
MW316.47 g/mol
LogP3.81
Rot. Bonds3

About 1-(2-adamantyl)-3-(3-methoxyphenyl)thiourea

1-(2-adamantyl)-3-(3-methoxyphenyl)thiourea (PubChem CID 3495008) has the molecular formula C18H24N2OS and a molecular weight of 316.47 g/mol. Its IUPAC name is 1-(2-adamantyl)-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(2-adamantyl)-3-(3-methoxyphenyl)thiourea
PubChem CID3495008
Molecular FormulaC18H24N2OS
Molecular Weight316.47 g/mol
Exact Mass316.16
IUPAC Name1-(2-adamantyl)-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)NC2C3CC4CC(C3)CC2C4)c1
InChIInChI=1S/C18H24N2OS/c1-21-16-4-2-3-15(10-16)19-18(22)20-17-13-6-11-5-12(8-13)9-14(17)7-11/h2-4,10-14,17H,5-9H2,1H3,(H2,19,20,22)
InChIKeyMIAAPNAWRMHVNA-UHFFFAOYSA-N
XLogP3.81
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-methoxyphenyl)thiourea
CID 11919190
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(3-methoxyphenyl)thiourea
CID 7942231
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)thiourea
CID 976451
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methoxyphenyl)thiourea
CID 11930350
1-(3-methoxyphenyl)-3-(4-phenylcyclohexyl)thiourea
CID 45368524
ethyl (1R,2R,3S)-2-[(3-methoxyphenyl)carbamothioylamino]-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylate
CID 87318100
ethyl (1R,2S,3R,5S)-2-[(3-methoxyphenyl)carbamothioylamino]-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylate
CID 24955209
1-(2-adamantyl)-3-(4-ethylphenyl)thiourea
CID 9218009
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-(3-ethoxyphenyl)thiourea
CID 100593582
1-(3-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea
CID 1288991
1-(3-methoxyphenyl)-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 53488765
(1R,2R,4S)-N-(3-methoxyphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 11878071

Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-(2-adamantyl)-3-(3-methoxyphenyl)thiourea (CID 3495008) is 1-(2-adamantyl)-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-(2-adamantyl)-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-(2-adamantyl)-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)NC2C3CC4CC(C3)CC2C4)c1.
What is the InChIKey of 1-(2-adamantyl)-3-(3-methoxyphenyl)thiourea?
The InChIKey is MIAAPNAWRMHVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2OS/c1-21-16-4-2-3-15(10-16)19-18(22)20-17-13-6-11-5-12(8-13)9-14(17)7-11/h2-4,10-14,17H,5-9H2,1H3,(H2,19,20,22).
What are the key properties of 1-(2-adamantyl)-3-(3-methoxyphenyl)thiourea?
1-(2-adamantyl)-3-(3-methoxyphenyl)thiourea has a molecular weight of 316.47 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 3495008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).