1-(1-adamantyl)-3-[1-[(2-methoxyphenyl)carbamothioyl]piperidin-4-yl]urea

C24H34N4O2S — CID 3221005

IUPAC1-(1-adamantyl)-3-[1-[(2-methoxyphenyl)carbamothioyl]piperidin-4-yl]urea
SMILESCOc1ccccc1NC(=S)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C24H34N4O2S/c1-30-21-5-3-2-4-20(21)26-23(31)28-8-6-19(7-9-28)25-22(29)27-24-13-16-10-17(14-24)12-18(11-16)15-24/h2-5,16-19H,6-15H2,1H3,(H,26,31)(H2,25,27,29)
InChIKeyUUBLIYRXJALOAN-UHFFFAOYSA-N
MW442.63 g/mol
LogP4.12
Rot. Bonds4

About 1-(1-adamantyl)-3-[1-[(2-methoxyphenyl)carbamothioyl]piperidin-4-yl]urea

1-(1-adamantyl)-3-[1-[(2-methoxyphenyl)carbamothioyl]piperidin-4-yl]urea (PubChem CID 3221005) has the molecular formula C24H34N4O2S and a molecular weight of 442.63 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[1-[(2-methoxyphenyl)carbamothioyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[1-[(2-methoxyphenyl)carbamothioyl]piperidin-4-yl]urea
PubChem CID3221005
Molecular FormulaC24H34N4O2S
Molecular Weight442.63 g/mol
Exact Mass442.24
IUPAC Name1-(1-adamantyl)-3-[1-[(2-methoxyphenyl)carbamothioyl]piperidin-4-yl]urea
SMILESCOc1ccccc1NC(=S)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C24H34N4O2S/c1-30-21-5-3-2-4-20(21)26-23(31)28-8-6-19(7-9-28)25-22(29)27-24-13-16-10-17(14-24)12-18(11-16)15-24/h2-5,16-19H,6-15H2,1H3,(H,26,31)(H2,25,27,29)
InChIKeyUUBLIYRXJALOAN-UHFFFAOYSA-N
XLogP4.12
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 54.12
H-Bond Donors ≤ 53
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-adamantyl)-3-[1-[(2-methoxyphenyl)carbamothioyl]piperidin-4-yl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[1-[(2-methoxyphenyl)carbamothioyl]piperidin-4-yl]urea (CID 3221005) is 1-(1-adamantyl)-3-[1-[(2-methoxyphenyl)carbamothioyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[1-[(2-methoxyphenyl)carbamothioyl]piperidin-4-yl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[1-[(2-methoxyphenyl)carbamothioyl]piperidin-4-yl]urea is COc1ccccc1NC(=S)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of 1-(1-adamantyl)-3-[1-[(2-methoxyphenyl)carbamothioyl]piperidin-4-yl]urea?
The InChIKey is UUBLIYRXJALOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2S/c1-30-21-5-3-2-4-20(21)26-23(31)28-8-6-19(7-9-28)25-22(29)27-24-13-16-10-17(14-24)12-18(11-16)15-24/h2-5,16-19H,6-15H2,1H3,(H,26,31)(H2,25,27,29).
What are the key properties of 1-(1-adamantyl)-3-[1-[(2-methoxyphenyl)carbamothioyl]piperidin-4-yl]urea?
1-(1-adamantyl)-3-[1-[(2-methoxyphenyl)carbamothioyl]piperidin-4-yl]urea has a molecular weight of 442.63 g/mol, XLogP of 4.12, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[1-[(2-methoxyphenyl)carbamothioyl]piperidin-4-yl]urea is sourced from PubChem (CID 3221005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).