1-[2-(1-adamantyl)ethyl]-3-phenylthiourea

C19H26N2S — CID 21235373

IUPAC1-[2-(1-adamantyl)ethyl]-3-phenylthiourea
SMILESS=C(NCCC12CC3CC(CC(C3)C1)C2)Nc1ccccc1
InChIInChI=1S/C19H26N2S/c22-18(21-17-4-2-1-3-5-17)20-7-6-19-11-14-8-15(12-19)10-16(9-14)13-19/h1-5,14-16H,6-13H2,(H2,20,21,22)
InChIKeyQBXHBLIZEKAKBV-UHFFFAOYSA-N
MW314.50 g/mol
LogP4.58
Rot. Bonds4

About 1-[2-(1-adamantyl)ethyl]-3-phenylthiourea

1-[2-(1-adamantyl)ethyl]-3-phenylthiourea (PubChem CID 21235373) has the molecular formula C19H26N2S and a molecular weight of 314.50 g/mol. Its IUPAC name is 1-[2-(1-adamantyl)ethyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[2-(1-adamantyl)ethyl]-3-phenylthiourea
PubChem CID21235373
Molecular FormulaC19H26N2S
Molecular Weight314.50 g/mol
Exact Mass314.18
IUPAC Name1-[2-(1-adamantyl)ethyl]-3-phenylthiourea
SMILESS=C(NCCC12CC3CC(CC(C3)C1)C2)Nc1ccccc1
InChIInChI=1S/C19H26N2S/c22-18(21-17-4-2-1-3-5-17)20-7-6-19-11-14-8-15(12-19)10-16(9-14)13-19/h1-5,14-16H,6-13H2,(H2,20,21,22)
InChIKeyQBXHBLIZEKAKBV-UHFFFAOYSA-N
XLogP4.58
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 54.58
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-[[(5R,7R)-3-methyl-1-adamantyl]methyl]-3-phenylthiourea
CID 98113298
1-[4-(1-adamantyl)phenyl]-3-phenylthiourea
CID 3966717
1-(1-adamantylmethyl)-3-(3,4-dimethylphenyl)thiourea
CID 7944061
1-(1-adamantylmethyl)-3-(4-methoxyphenyl)thiourea
CID 3694400
1-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea
CID 3094104
N-[2-(1-adamantyl)ethyl]-2,2-diphenylacetamide
CID 23766189
1-(1-adamantylmethyl)-3-[4-[(2S)-butan-2-yl]phenyl]thiourea
CID 40621707
1-(1-adamantylmethyl)-3-(2-fluorophenyl)thiourea
CID 8744261
N-[2-(1-adamantyl)ethyl]-2-phenoxyacetamide
CID 2921835
1-(2-diphenylphosphanylethyl)-3-phenylthiourea
CID 10855156
4-(1-adamantylmethyl)-N-phenylpiperazine-1-carbothioamide
CID 4557681
N-[4-[2-(1-adamantyl)ethylcarbamoyl]phenyl]furan-2-carboxamide
CID 26285211

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-adamantyl)ethyl]-3-phenylthiourea?
The IUPAC name of 1-[2-(1-adamantyl)ethyl]-3-phenylthiourea (CID 21235373) is 1-[2-(1-adamantyl)ethyl]-3-phenylthiourea.
What is the SMILES notation for 1-[2-(1-adamantyl)ethyl]-3-phenylthiourea?
The canonical SMILES for 1-[2-(1-adamantyl)ethyl]-3-phenylthiourea is S=C(NCCC12CC3CC(CC(C3)C1)C2)Nc1ccccc1.
What is the InChIKey of 1-[2-(1-adamantyl)ethyl]-3-phenylthiourea?
The InChIKey is QBXHBLIZEKAKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2S/c22-18(21-17-4-2-1-3-5-17)20-7-6-19-11-14-8-15(12-19)10-16(9-14)13-19/h1-5,14-16H,6-13H2,(H2,20,21,22).
What are the key properties of 1-[2-(1-adamantyl)ethyl]-3-phenylthiourea?
1-[2-(1-adamantyl)ethyl]-3-phenylthiourea has a molecular weight of 314.50 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-adamantyl)ethyl]-3-phenylthiourea is sourced from PubChem (CID 21235373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).