1-(1-adamantyl)-3-(4-ethoxyphenyl)thiourea

C19H26N2OS — CID 2890490

IUPAC1-(1-adamantyl)-3-(4-ethoxyphenyl)thiourea
SMILESCCOc1ccc(NC(=S)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H26N2OS/c1-2-22-17-5-3-16(4-6-17)20-18(23)21-19-10-13-7-14(11-19)9-15(8-13)12-19/h3-6,13-15H,2,7-12H2,1H3,(H2,20,21,23)
InChIKeyDVHJONKWFPAZSA-UHFFFAOYSA-N
MW330.50 g/mol
LogP4.34
Rot. Bonds4

About 1-(1-adamantyl)-3-(4-ethoxyphenyl)thiourea

1-(1-adamantyl)-3-(4-ethoxyphenyl)thiourea (PubChem CID 2890490) has the molecular formula C19H26N2OS and a molecular weight of 330.50 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-(4-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-(4-ethoxyphenyl)thiourea
PubChem CID2890490
Molecular FormulaC19H26N2OS
Molecular Weight330.50 g/mol
Exact Mass330.18
IUPAC Name1-(1-adamantyl)-3-(4-ethoxyphenyl)thiourea
SMILESCCOc1ccc(NC(=S)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H26N2OS/c1-2-22-17-5-3-16(4-6-17)20-18(23)21-19-10-13-7-14(11-19)9-15(8-13)12-19/h3-6,13-15H,2,7-12H2,1H3,(H2,20,21,23)
InChIKeyDVHJONKWFPAZSA-UHFFFAOYSA-N
XLogP4.34
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.50
LogP ≤ 54.34
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-(1-adamantyl)-3-[(1R,5S)-8-[(4-ethoxyphenyl)carbamothioyl]-8-azabicyclo[3.2.1]octan-3-yl]urea
CID 25414893
1,3-bis(4-ethoxyphenyl)thiourea;neodymium
CID 87072028
1,3-bis(4-ethoxyphenyl)thiourea;dysprosium
CID 88592955
1,3-bis(4-ethoxyphenyl)thiourea;germane
CID 172997762
N-(4-ethoxyphenyl)tricyclo[4.3.1.13,8]undecane-1-carboxamide
CID 4231601
1-(4-ethoxyphenyl)-3-(1-ethylcyclopentyl)thiourea
CID 100766452
CID 87125510
CID 87125510
barium(2+);1,3-bis(4-ethoxyphenyl)thiourea;ethanol;hydride
CID 173291202
1-cycloheptyl-3-(4-ethoxyphenyl)thiourea
CID 8627943
1-[(1R,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(4-ethoxyphenyl)thiourea
CID 11888785
1-(1-adamantyl)-3-(3,4-diethoxyphenyl)urea
CID 108896002
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]-[(4-ethoxyphenyl)methyl]-methylazanium
CID 8515355

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-(4-ethoxyphenyl)thiourea?
The IUPAC name of 1-(1-adamantyl)-3-(4-ethoxyphenyl)thiourea (CID 2890490) is 1-(1-adamantyl)-3-(4-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-(1-adamantyl)-3-(4-ethoxyphenyl)thiourea?
The canonical SMILES for 1-(1-adamantyl)-3-(4-ethoxyphenyl)thiourea is CCOc1ccc(NC(=S)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of 1-(1-adamantyl)-3-(4-ethoxyphenyl)thiourea?
The InChIKey is DVHJONKWFPAZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2OS/c1-2-22-17-5-3-16(4-6-17)20-18(23)21-19-10-13-7-14(11-19)9-15(8-13)12-19/h3-6,13-15H,2,7-12H2,1H3,(H2,20,21,23).
What are the key properties of 1-(1-adamantyl)-3-(4-ethoxyphenyl)thiourea?
1-(1-adamantyl)-3-(4-ethoxyphenyl)thiourea has a molecular weight of 330.50 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-(4-ethoxyphenyl)thiourea is sourced from PubChem (CID 2890490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).