N-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]adamantane-1-carboxamide

C21H35N3OS — CID 3218536

IUPACN-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]adamantane-1-carboxamide
SMILESCC(C)CNC(=S)N1CCC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C21H35N3OS/c1-14(2)13-22-20(26)24-5-3-18(4-6-24)23-19(25)21-10-15-7-16(11-21)9-17(8-15)12-21/h14-18H,3-13H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyHMIYVMJJVLHJGD-UHFFFAOYSA-N
MW377.60 g/mol
LogP3.31
Rot. Bonds4

About N-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]adamantane-1-carboxamide

N-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]adamantane-1-carboxamide (PubChem CID 3218536) has the molecular formula C21H35N3OS and a molecular weight of 377.60 g/mol. Its IUPAC name is N-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]adamantane-1-carboxamide
PubChem CID3218536
Molecular FormulaC21H35N3OS
Molecular Weight377.60 g/mol
Exact Mass377.25
IUPAC NameN-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]adamantane-1-carboxamide
SMILESCC(C)CNC(=S)N1CCC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C21H35N3OS/c1-14(2)13-22-20(26)24-5-3-18(4-6-24)23-19(25)21-10-15-7-16(11-21)9-17(8-15)12-21/h14-18H,3-13H2,1-2H3,(H,22,26)(H,23,25)
InChIKeyHMIYVMJJVLHJGD-UHFFFAOYSA-N
XLogP3.31
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.60
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 N-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]adamantane-1-carboxamide?
The IUPAC name of N-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]adamantane-1-carboxamide (CID 3218536) is N-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]adamantane-1-carboxamide is CC(C)CNC(=S)N1CCC(NC(=O)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of N-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]adamantane-1-carboxamide?
The InChIKey is HMIYVMJJVLHJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3OS/c1-14(2)13-22-20(26)24-5-3-18(4-6-24)23-19(25)21-10-15-7-16(11-21)9-17(8-15)12-21/h14-18H,3-13H2,1-2H3,(H,22,26)(H,23,25).
What are the key properties of N-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]adamantane-1-carboxamide?
N-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]adamantane-1-carboxamide has a molecular weight of 377.60 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methylpropylcarbamothioyl)piperidin-4-yl]adamantane-1-carboxamide is sourced from PubChem (CID 3218536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).