N-[methyl-(1-methylpiperidin-4-yl)carbamothioyl]adamantane-1-carboxamide

C19H31N3OS — CID 3335863

IUPACN-[methyl-(1-methylpiperidin-4-yl)carbamothioyl]adamantane-1-carboxamide
SMILESCN1CCC(N(C)C(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C19H31N3OS/c1-21-5-3-16(4-6-21)22(2)18(24)20-17(23)19-10-13-7-14(11-19)9-15(8-13)12-19/h13-16H,3-12H2,1-2H3,(H,20,23,24)
InChIKeyVXJTUOYQMSYIBF-UHFFFAOYSA-N
MW349.54 g/mol
LogP2.63
Rot. Bonds2

About N-[methyl-(1-methylpiperidin-4-yl)carbamothioyl]adamantane-1-carboxamide

N-[methyl-(1-methylpiperidin-4-yl)carbamothioyl]adamantane-1-carboxamide (PubChem CID 3335863) has the molecular formula C19H31N3OS and a molecular weight of 349.54 g/mol. Its IUPAC name is N-[methyl-(1-methylpiperidin-4-yl)carbamothioyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[methyl-(1-methylpiperidin-4-yl)carbamothioyl]adamantane-1-carboxamide
PubChem CID3335863
Molecular FormulaC19H31N3OS
Molecular Weight349.54 g/mol
Exact Mass349.22
IUPAC NameN-[methyl-(1-methylpiperidin-4-yl)carbamothioyl]adamantane-1-carboxamide
SMILESCN1CCC(N(C)C(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C19H31N3OS/c1-21-5-3-16(4-6-21)22(2)18(24)20-17(23)19-10-13-7-14(11-19)9-15(8-13)12-19/h13-16H,3-12H2,1-2H3,(H,20,23,24)
InChIKeyVXJTUOYQMSYIBF-UHFFFAOYSA-N
XLogP2.63
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.54
LogP ≤ 52.63
H-Bond Donors ≤ 51
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 N-[methyl-(1-methylpiperidin-4-yl)carbamothioyl]adamantane-1-carboxamide?
The IUPAC name of N-[methyl-(1-methylpiperidin-4-yl)carbamothioyl]adamantane-1-carboxamide (CID 3335863) is N-[methyl-(1-methylpiperidin-4-yl)carbamothioyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[methyl-(1-methylpiperidin-4-yl)carbamothioyl]adamantane-1-carboxamide?
The canonical SMILES for N-[methyl-(1-methylpiperidin-4-yl)carbamothioyl]adamantane-1-carboxamide is CN1CCC(N(C)C(=S)NC(=O)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of N-[methyl-(1-methylpiperidin-4-yl)carbamothioyl]adamantane-1-carboxamide?
The InChIKey is VXJTUOYQMSYIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3OS/c1-21-5-3-16(4-6-21)22(2)18(24)20-17(23)19-10-13-7-14(11-19)9-15(8-13)12-19/h13-16H,3-12H2,1-2H3,(H,20,23,24).
What are the key properties of N-[methyl-(1-methylpiperidin-4-yl)carbamothioyl]adamantane-1-carboxamide?
N-[methyl-(1-methylpiperidin-4-yl)carbamothioyl]adamantane-1-carboxamide has a molecular weight of 349.54 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[methyl-(1-methylpiperidin-4-yl)carbamothioyl]adamantane-1-carboxamide is sourced from PubChem (CID 3335863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).