1-(2-adamantyl)-3-(4-ethylphenyl)thiourea

C19H26N2S — CID 9218009

IUPAC1-(2-adamantyl)-3-(4-ethylphenyl)thiourea
SMILESCCc1ccc(NC(=S)NC2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C19H26N2S/c1-2-12-3-5-17(6-4-12)20-19(22)21-18-15-8-13-7-14(10-15)11-16(18)9-13/h3-6,13-16,18H,2,7-11H2,1H3,(H2,20,21,22)
InChIKeySIVKSDJIDVLYDJ-UHFFFAOYSA-N
MW314.50 g/mol
LogP4.36
Rot. Bonds3

About 1-(2-adamantyl)-3-(4-ethylphenyl)thiourea

1-(2-adamantyl)-3-(4-ethylphenyl)thiourea (PubChem CID 9218009) has the molecular formula C19H26N2S and a molecular weight of 314.50 g/mol. Its IUPAC name is 1-(2-adamantyl)-3-(4-ethylphenyl)thiourea.

Molecular Properties

Compound Name1-(2-adamantyl)-3-(4-ethylphenyl)thiourea
PubChem CID9218009
Molecular FormulaC19H26N2S
Molecular Weight314.50 g/mol
Exact Mass314.18
IUPAC Name1-(2-adamantyl)-3-(4-ethylphenyl)thiourea
SMILESCCc1ccc(NC(=S)NC2C3CC4CC(C3)CC2C4)cc1
InChIInChI=1S/C19H26N2S/c1-2-12-3-5-17(6-4-12)20-19(22)21-18-15-8-13-7-14(10-15)11-16(18)9-13/h3-6,13-16,18H,2,7-11H2,1H3,(H2,20,21,22)
InChIKeySIVKSDJIDVLYDJ-UHFFFAOYSA-N
XLogP4.36
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 54.36
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-(2-adamantyl)-3-(3-methoxyphenyl)thiourea
CID 3495008
1-(4-ethylphenyl)-3-(4-hydroxyphenyl)thiourea
CID 23913156
1-(2-adamantyl)-3-(4-ethoxyphenyl)urea
CID 17283236
1-[(1R,5S)-9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-(4-ethylphenyl)thiourea
CID 1461642
1-(4-ethylphenyl)-3-[(1R,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]thiourea
CID 1461410
1-(2-adamantyl)-3-methylthiourea
CID 4244835
1-(2-adamantyl)-3-(4-chloro-2-methylphenyl)thiourea
CID 3584019
1-(2-adamantyl)-3-(4-chlorophenyl)urea
CID 23581963
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[4-(methylsulfonylmethyl)phenyl]thiourea
CID 98786916
1-(4-ethylphenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 8659235
1-butan-2-yl-3-(4-ethylphenyl)thiourea
CID 19652039
1-(4-ethylphenyl)-3-[(2R)-2-hydroxypropyl]thiourea
CID 8615053

Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-3-(4-ethylphenyl)thiourea?
The IUPAC name of 1-(2-adamantyl)-3-(4-ethylphenyl)thiourea (CID 9218009) is 1-(2-adamantyl)-3-(4-ethylphenyl)thiourea.
What is the SMILES notation for 1-(2-adamantyl)-3-(4-ethylphenyl)thiourea?
The canonical SMILES for 1-(2-adamantyl)-3-(4-ethylphenyl)thiourea is CCc1ccc(NC(=S)NC2C3CC4CC(C3)CC2C4)cc1.
What is the InChIKey of 1-(2-adamantyl)-3-(4-ethylphenyl)thiourea?
The InChIKey is SIVKSDJIDVLYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2S/c1-2-12-3-5-17(6-4-12)20-19(22)21-18-15-8-13-7-14(10-15)11-16(18)9-13/h3-6,13-16,18H,2,7-11H2,1H3,(H2,20,21,22).
What are the key properties of 1-(2-adamantyl)-3-(4-ethylphenyl)thiourea?
1-(2-adamantyl)-3-(4-ethylphenyl)thiourea has a molecular weight of 314.50 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-3-(4-ethylphenyl)thiourea is sourced from PubChem (CID 9218009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).