1-(piperidin-1-ylsulfonylamino)cycloheptane-1-carbothioamide

C13H25N3O2S2 — CID 61122085

IUPAC1-(piperidin-1-ylsulfonylamino)cycloheptane-1-carbothioamide
SMILESNC(=S)C1(NS(=O)(=O)N2CCCCC2)CCCCCC1
InChIInChI=1S/C13H25N3O2S2/c14-12(19)13(8-4-1-2-5-9-13)15-20(17,18)16-10-6-3-7-11-16/h15H,1-11H2,(H2,14,19)
InChIKeyFDVBOZIRSMGUCX-UHFFFAOYSA-N
MW319.50 g/mol
LogP1.69
Rot. Bonds4

About 1-(piperidin-1-ylsulfonylamino)cycloheptane-1-carbothioamide

1-(piperidin-1-ylsulfonylamino)cycloheptane-1-carbothioamide (PubChem CID 61122085) has the molecular formula C13H25N3O2S2 and a molecular weight of 319.50 g/mol. Its IUPAC name is 1-(piperidin-1-ylsulfonylamino)cycloheptane-1-carbothioamide.

Molecular Properties

Compound Name1-(piperidin-1-ylsulfonylamino)cycloheptane-1-carbothioamide
PubChem CID61122085
Molecular FormulaC13H25N3O2S2
Molecular Weight319.50 g/mol
Exact Mass319.14
IUPAC Name1-(piperidin-1-ylsulfonylamino)cycloheptane-1-carbothioamide
SMILESNC(=S)C1(NS(=O)(=O)N2CCCCC2)CCCCCC1
InChIInChI=1S/C13H25N3O2S2/c14-12(19)13(8-4-1-2-5-9-13)15-20(17,18)16-10-6-3-7-11-16/h15H,1-11H2,(H2,14,19)
InChIKeyFDVBOZIRSMGUCX-UHFFFAOYSA-N
XLogP1.69
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.50
LogP ≤ 51.69
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-(aminomethyl)cycloheptyl]-4-methylpiperidine-1-sulfonamide
CID 28940660
N-[1-(aminomethyl)cycloheptyl]piperidine-1-sulfonamide
CID 28940662
N-[1-(aminomethyl)cycloheptyl]-2-methylpiperidine-1-sulfonamide
CID 43119821
N-[1-(aminomethyl)cycloheptyl]-3-methylpiperidine-1-sulfonamide
CID 43119822
N-[(1-aminocycloheptyl)methyl]-4-methylpiperidine-1-sulfonamide
CID 43598288
N-[(1-aminocycloheptyl)methyl]-3-methylpiperidine-1-sulfonamide
CID 43598290
N-[(1-aminocycloheptyl)methyl]piperidine-1-sulfonamide
CID 43598291
N-[(1-aminocycloheptyl)methyl]-2-methylpiperidine-1-sulfonamide
CID 43598294
N-[(1-aminocycloheptyl)methyl]-3,5-dimethylpiperidine-1-sulfonamide
CID 43598301
1-(Piperidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide
CID 61122272
1-[(4-Methylpiperidin-1-yl)sulfonylamino]cyclohexane-1-carbothioamide
CID 61122274
4-Ethyl-1-(piperidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide
CID 61122278

Frequently Asked Questions

What is the IUPAC name of 1-(piperidin-1-ylsulfonylamino)cycloheptane-1-carbothioamide?
The IUPAC name of 1-(piperidin-1-ylsulfonylamino)cycloheptane-1-carbothioamide (CID 61122085) is 1-(piperidin-1-ylsulfonylamino)cycloheptane-1-carbothioamide.
What is the SMILES notation for 1-(piperidin-1-ylsulfonylamino)cycloheptane-1-carbothioamide?
The canonical SMILES for 1-(piperidin-1-ylsulfonylamino)cycloheptane-1-carbothioamide is NC(=S)C1(NS(=O)(=O)N2CCCCC2)CCCCCC1.
What is the InChIKey of 1-(piperidin-1-ylsulfonylamino)cycloheptane-1-carbothioamide?
The InChIKey is FDVBOZIRSMGUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S2/c14-12(19)13(8-4-1-2-5-9-13)15-20(17,18)16-10-6-3-7-11-16/h15H,1-11H2,(H2,14,19).
What are the key properties of 1-(piperidin-1-ylsulfonylamino)cycloheptane-1-carbothioamide?
1-(piperidin-1-ylsulfonylamino)cycloheptane-1-carbothioamide has a molecular weight of 319.50 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(piperidin-1-ylsulfonylamino)cycloheptane-1-carbothioamide is sourced from PubChem (CID 61122085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).