1-[1-(1-adamantyl)ethyl]-3-morpholin-4-ylthiourea

C17H29N3OS — CID 5105624

IUPAC1-[1-(1-adamantyl)ethyl]-3-morpholin-4-ylthiourea
SMILESCC(NC(=S)NN1CCOCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H29N3OS/c1-12(18-16(22)19-20-2-4-21-5-3-20)17-9-13-6-14(10-17)8-15(7-13)11-17/h12-15H,2-11H2,1H3,(H2,18,19,22)
InChIKeyNUURRSXWKGEPBC-UHFFFAOYSA-N
MW323.51 g/mol
LogP2.30
Rot. Bonds3

About 1-[1-(1-adamantyl)ethyl]-3-morpholin-4-ylthiourea

1-[1-(1-adamantyl)ethyl]-3-morpholin-4-ylthiourea (PubChem CID 5105624) has the molecular formula C17H29N3OS and a molecular weight of 323.51 g/mol. Its IUPAC name is 1-[1-(1-adamantyl)ethyl]-3-morpholin-4-ylthiourea.

Molecular Properties

Compound Name1-[1-(1-adamantyl)ethyl]-3-morpholin-4-ylthiourea
PubChem CID5105624
Molecular FormulaC17H29N3OS
Molecular Weight323.51 g/mol
Exact Mass323.20
IUPAC Name1-[1-(1-adamantyl)ethyl]-3-morpholin-4-ylthiourea
SMILESCC(NC(=S)NN1CCOCC1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H29N3OS/c1-12(18-16(22)19-20-2-4-21-5-3-20)17-9-13-6-14(10-17)8-15(7-13)11-17/h12-15H,2-11H2,1H3,(H2,18,19,22)
InChIKeyNUURRSXWKGEPBC-UHFFFAOYSA-N
XLogP2.30
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.51
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-adamantyl)ethyl]-3-morpholin-4-ylthiourea?
The IUPAC name of 1-[1-(1-adamantyl)ethyl]-3-morpholin-4-ylthiourea (CID 5105624) is 1-[1-(1-adamantyl)ethyl]-3-morpholin-4-ylthiourea.
What is the SMILES notation for 1-[1-(1-adamantyl)ethyl]-3-morpholin-4-ylthiourea?
The canonical SMILES for 1-[1-(1-adamantyl)ethyl]-3-morpholin-4-ylthiourea is CC(NC(=S)NN1CCOCC1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[1-(1-adamantyl)ethyl]-3-morpholin-4-ylthiourea?
The InChIKey is NUURRSXWKGEPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3OS/c1-12(18-16(22)19-20-2-4-21-5-3-20)17-9-13-6-14(10-17)8-15(7-13)11-17/h12-15H,2-11H2,1H3,(H2,18,19,22).
What are the key properties of 1-[1-(1-adamantyl)ethyl]-3-morpholin-4-ylthiourea?
1-[1-(1-adamantyl)ethyl]-3-morpholin-4-ylthiourea has a molecular weight of 323.51 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-adamantyl)ethyl]-3-morpholin-4-ylthiourea is sourced from PubChem (CID 5105624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).