1-[1-(1-adamantyl)butyl]-3-butylthiourea

C19H34N2S — CID 17283790

IUPAC1-[1-(1-adamantyl)butyl]-3-butylthiourea
SMILESCCCCNC(=S)NC(CCC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H34N2S/c1-3-5-7-20-18(22)21-17(6-4-2)19-11-14-8-15(12-19)10-16(9-14)13-19/h14-17H,3-13H2,1-2H3,(H2,20,21,22)
InChIKeyQOJRTOJMLKWUKU-UHFFFAOYSA-N
MW322.56 g/mol
LogP4.64
Rot. Bonds7

About 1-[1-(1-adamantyl)butyl]-3-butylthiourea

1-[1-(1-adamantyl)butyl]-3-butylthiourea (PubChem CID 17283790) has the molecular formula C19H34N2S and a molecular weight of 322.56 g/mol. Its IUPAC name is 1-[1-(1-adamantyl)butyl]-3-butylthiourea.

Molecular Properties

Compound Name1-[1-(1-adamantyl)butyl]-3-butylthiourea
PubChem CID17283790
Molecular FormulaC19H34N2S
Molecular Weight322.56 g/mol
Exact Mass322.24
IUPAC Name1-[1-(1-adamantyl)butyl]-3-butylthiourea
SMILESCCCCNC(=S)NC(CCC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H34N2S/c1-3-5-7-20-18(22)21-17(6-4-2)19-11-14-8-15(12-19)10-16(9-14)13-19/h14-17H,3-13H2,1-2H3,(H2,20,21,22)
InChIKeyQOJRTOJMLKWUKU-UHFFFAOYSA-N
XLogP4.64
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.56
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-adamantyl)butyl]-3-butylthiourea?
The IUPAC name of 1-[1-(1-adamantyl)butyl]-3-butylthiourea (CID 17283790) is 1-[1-(1-adamantyl)butyl]-3-butylthiourea.
What is the SMILES notation for 1-[1-(1-adamantyl)butyl]-3-butylthiourea?
The canonical SMILES for 1-[1-(1-adamantyl)butyl]-3-butylthiourea is CCCCNC(=S)NC(CCC)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-[1-(1-adamantyl)butyl]-3-butylthiourea?
The InChIKey is QOJRTOJMLKWUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2S/c1-3-5-7-20-18(22)21-17(6-4-2)19-11-14-8-15(12-19)10-16(9-14)13-19/h14-17H,3-13H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-[1-(1-adamantyl)butyl]-3-butylthiourea?
1-[1-(1-adamantyl)butyl]-3-butylthiourea has a molecular weight of 322.56 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-adamantyl)butyl]-3-butylthiourea is sourced from PubChem (CID 17283790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).