N-(4-carbamothioyl-1-methylpiperidin-4-yl)azepane-1-carboxamide

C14H26N4OS — CID 79152894

IUPACN-(4-carbamothioyl-1-methylpiperidin-4-yl)azepane-1-carboxamide
SMILESCN1CCC(NC(=O)N2CCCCCC2)(C(N)=S)CC1
InChIInChI=1S/C14H26N4OS/c1-17-10-6-14(7-11-17,12(15)20)16-13(19)18-8-4-2-3-5-9-18/h2-11H2,1H3,(H2,15,20)(H,16,19)
InChIKeySJFDYBJXUZDUHC-UHFFFAOYSA-N
MW298.46 g/mol
LogP1.32
Rot. Bonds2

About N-(4-carbamothioyl-1-methylpiperidin-4-yl)azepane-1-carboxamide

N-(4-carbamothioyl-1-methylpiperidin-4-yl)azepane-1-carboxamide (PubChem CID 79152894) has the molecular formula C14H26N4OS and a molecular weight of 298.46 g/mol. Its IUPAC name is N-(4-carbamothioyl-1-methylpiperidin-4-yl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-(4-carbamothioyl-1-methylpiperidin-4-yl)azepane-1-carboxamide
PubChem CID79152894
Molecular FormulaC14H26N4OS
Molecular Weight298.46 g/mol
Exact Mass298.18
IUPAC NameN-(4-carbamothioyl-1-methylpiperidin-4-yl)azepane-1-carboxamide
SMILESCN1CCC(NC(=O)N2CCCCCC2)(C(N)=S)CC1
InChIInChI=1S/C14H26N4OS/c1-17-10-6-14(7-11-17,12(15)20)16-13(19)18-8-4-2-3-5-9-18/h2-11H2,1H3,(H2,15,20)(H,16,19)
InChIKeySJFDYBJXUZDUHC-UHFFFAOYSA-N
XLogP1.32
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.46
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-carbamothioylcyclohexyl)pyrrolidine-1-carboxamide
CID 79161728
N-(4-carbamothioyl-1-methylpiperidin-4-yl)oxolane-3-carboxamide
CID 61276669
N-[1-(N'-hydroxycarbamimidoyl)cyclohexyl]azepane-1-carboxamide
CID 79152834
N-(4-carbamothioyl-1-methylpiperidin-4-yl)heptanamide
CID 114752760
N-(1-carbamimidoylcyclopentyl)azepane-1-carboxamide
CID 79151863
N-(4-carbamothioyl-1-methylpiperidin-4-yl)-2,3-dichlorobenzamide
CID 61123543
N-(1-carbamothioyl-4-ethylcyclohexyl)-3-methylpiperidine-1-carboxamide
CID 79158410
N-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-chloro-4-iodobenzamide
CID 103220766
N-(4-carbamothioyl-1-methylpiperidin-4-yl)-3-methylimidazole-4-carboxamide
CID 103510987
N-(4-carbamothioyl-1-methylpiperidin-4-yl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 61122555
5-bromo-N-(4-carbamothioyl-1-methylpiperidin-4-yl)furan-2-carboxamide
CID 61122940
N-(4-carbamothioyl-1-methylpiperidin-4-yl)-6-methylpyridine-3-carboxamide
CID 61122944

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamothioyl-1-methylpiperidin-4-yl)azepane-1-carboxamide?
The IUPAC name of N-(4-carbamothioyl-1-methylpiperidin-4-yl)azepane-1-carboxamide (CID 79152894) is N-(4-carbamothioyl-1-methylpiperidin-4-yl)azepane-1-carboxamide.
What is the SMILES notation for N-(4-carbamothioyl-1-methylpiperidin-4-yl)azepane-1-carboxamide?
The canonical SMILES for N-(4-carbamothioyl-1-methylpiperidin-4-yl)azepane-1-carboxamide is CN1CCC(NC(=O)N2CCCCCC2)(C(N)=S)CC1.
What is the InChIKey of N-(4-carbamothioyl-1-methylpiperidin-4-yl)azepane-1-carboxamide?
The InChIKey is SJFDYBJXUZDUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4OS/c1-17-10-6-14(7-11-17,12(15)20)16-13(19)18-8-4-2-3-5-9-18/h2-11H2,1H3,(H2,15,20)(H,16,19).
What are the key properties of N-(4-carbamothioyl-1-methylpiperidin-4-yl)azepane-1-carboxamide?
N-(4-carbamothioyl-1-methylpiperidin-4-yl)azepane-1-carboxamide has a molecular weight of 298.46 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamothioyl-1-methylpiperidin-4-yl)azepane-1-carboxamide is sourced from PubChem (CID 79152894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).