1-[1-(1-adamantyl)ethyl]-3-cyclopentylthiourea

C18H30N2S — CID 2945865

IUPAC1-[1-(1-adamantyl)ethyl]-3-cyclopentylthiourea
SMILESCC(NC(=S)NC1CCCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H30N2S/c1-12(19-17(21)20-16-4-2-3-5-16)18-9-13-6-14(10-18)8-15(7-13)11-18/h12-16H,2-11H2,1H3,(H2,19,20,21)
InChIKeyFTMIQHWMUUCGTL-UHFFFAOYSA-N
MW306.52 g/mol
LogP4.00
Rot. Bonds3

About 1-[1-(1-adamantyl)ethyl]-3-cyclopentylthiourea

1-[1-(1-adamantyl)ethyl]-3-cyclopentylthiourea (PubChem CID 2945865) has the molecular formula C18H30N2S and a molecular weight of 306.52 g/mol. Its IUPAC name is 1-[1-(1-adamantyl)ethyl]-3-cyclopentylthiourea.

Molecular Properties

Compound Name1-[1-(1-adamantyl)ethyl]-3-cyclopentylthiourea
PubChem CID2945865
Molecular FormulaC18H30N2S
Molecular Weight306.52 g/mol
Exact Mass306.21
IUPAC Name1-[1-(1-adamantyl)ethyl]-3-cyclopentylthiourea
SMILESCC(NC(=S)NC1CCCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H30N2S/c1-12(19-17(21)20-16-4-2-3-5-16)18-9-13-6-14(10-18)8-15(7-13)11-18/h12-16H,2-11H2,1H3,(H2,19,20,21)
InChIKeyFTMIQHWMUUCGTL-UHFFFAOYSA-N
XLogP4.00
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.52
LogP ≤ 54.00
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

N-Methyl-N'-tricyclo[3.3.1.13,7]dec-1-ylthiourea
CID 2827995
N,N'-di-2-Adamantylthiourea
CID 21454912
(5R)-1-[2-(1-adamantyl)ethyl]-5-butylimidazolidine-2-thione
CID 16197201
(5S)-1-[2-(1-adamantyl)ethyl]-5-sec-butyl-imidazolidine-2-thione
CID 16682581
1-(1-Adamantyl)-3-[1-(1-adamantyl)ethyl]thiourea
CID 127068002
1-(1-Adamantyl)-3-(1-adamantylmethyl)thiourea
CID 145960483
1-(2-Adamantyl)-3-(1-adamantylmethyl)thiourea
CID 145962103
1-(2-Adamantyl)-3-(3,5-dimethyl-1-adamantyl)thiourea
CID 145962302
1-(2-Adamantyl)-3-[2-(1-adamantyl)ethyl]thiourea
CID 145962612
1-(2-Adamantyl)-3-[1-(1-adamantyl)ethyl]thiourea
CID 145963089
1-(1-Adamantylmethyl)-3-[4-(1-adamantylmethylcarbamothioylamino)butyl]thiourea
CID 145953093
1-[1-(1-Adamantyl)ethyl]-3-[4-[1-(1-adamantyl)ethylcarbamothioylamino]butyl]thiourea
CID 145960673

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-adamantyl)ethyl]-3-cyclopentylthiourea?
The IUPAC name of 1-[1-(1-adamantyl)ethyl]-3-cyclopentylthiourea (CID 2945865) is 1-[1-(1-adamantyl)ethyl]-3-cyclopentylthiourea.
What is the SMILES notation for 1-[1-(1-adamantyl)ethyl]-3-cyclopentylthiourea?
The canonical SMILES for 1-[1-(1-adamantyl)ethyl]-3-cyclopentylthiourea is CC(NC(=S)NC1CCCC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[1-(1-adamantyl)ethyl]-3-cyclopentylthiourea?
The InChIKey is FTMIQHWMUUCGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2S/c1-12(19-17(21)20-16-4-2-3-5-16)18-9-13-6-14(10-18)8-15(7-13)11-18/h12-16H,2-11H2,1H3,(H2,19,20,21).
What are the key properties of 1-[1-(1-adamantyl)ethyl]-3-cyclopentylthiourea?
1-[1-(1-adamantyl)ethyl]-3-cyclopentylthiourea has a molecular weight of 306.52 g/mol, XLogP of 4.00, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-adamantyl)ethyl]-3-cyclopentylthiourea is sourced from PubChem (CID 2945865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).