1-[(2-methylpiperidin-1-yl)sulfonylamino]cyclohexane-1-carbothioamide

C13H25N3O2S2 — CID 61122668

IUPAC1-[(2-methylpiperidin-1-yl)sulfonylamino]cyclohexane-1-carbothioamide
SMILESCC1CCCCN1S(=O)(=O)NC1(C(N)=S)CCCCC1
InChIInChI=1S/C13H25N3O2S2/c1-11-7-3-6-10-16(11)20(17,18)15-13(12(14)19)8-4-2-5-9-13/h11,15H,2-10H2,1H3,(H2,14,19)
InChIKeyCQCVXWRAENOVCD-UHFFFAOYSA-N
MW319.50 g/mol
LogP1.68
Rot. Bonds4

About 1-[(2-methylpiperidin-1-yl)sulfonylamino]cyclohexane-1-carbothioamide

1-[(2-methylpiperidin-1-yl)sulfonylamino]cyclohexane-1-carbothioamide (PubChem CID 61122668) has the molecular formula C13H25N3O2S2 and a molecular weight of 319.50 g/mol. Its IUPAC name is 1-[(2-methylpiperidin-1-yl)sulfonylamino]cyclohexane-1-carbothioamide.

Molecular Properties

Compound Name1-[(2-methylpiperidin-1-yl)sulfonylamino]cyclohexane-1-carbothioamide
PubChem CID61122668
Molecular FormulaC13H25N3O2S2
Molecular Weight319.50 g/mol
Exact Mass319.14
IUPAC Name1-[(2-methylpiperidin-1-yl)sulfonylamino]cyclohexane-1-carbothioamide
SMILESCC1CCCCN1S(=O)(=O)NC1(C(N)=S)CCCCC1
InChIInChI=1S/C13H25N3O2S2/c1-11-7-3-6-10-16(11)20(17,18)15-13(12(14)19)8-4-2-5-9-13/h11,15H,2-10H2,1H3,(H2,14,19)
InChIKeyCQCVXWRAENOVCD-UHFFFAOYSA-N
XLogP1.68
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 ≤ 51.68
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)cyclohexyl]-4-methylpiperidine-1-sulfonamide
CID 28940478
N-[1-(aminomethyl)cyclohexyl]piperidine-1-sulfonamide
CID 28940480
N-[1-(aminomethyl)cyclohexyl]-2-methylpiperidine-1-sulfonamide
CID 43119800
N-[1-(aminomethyl)cyclohexyl]-3-methylpiperidine-1-sulfonamide
CID 43119801
N-[(1-aminocyclohexyl)methyl]-4-methylpiperidine-1-sulfonamide
CID 43598181
N-[(1-aminocyclohexyl)methyl]-3-methylpiperidine-1-sulfonamide
CID 43598183
N-[(1-aminocyclohexyl)methyl]piperidine-1-sulfonamide
CID 43598184
N-[(1-aminocyclohexyl)methyl]-2-methylpiperidine-1-sulfonamide
CID 43598187
N-[(1-aminocyclohexyl)methyl]-3,5-dimethylpiperidine-1-sulfonamide
CID 43598196
1-[[Methyl(propan-2-yl)sulfamoyl]amino]cyclohexane-1-carbothioamide
CID 54947201
2-Methyl-2-[(4-methylpiperidin-1-yl)sulfonylamino]propanethioamide
CID 61119053
2-Methyl-2-[(3-methylpiperidin-1-yl)sulfonylamino]propanethioamide
CID 61119257

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpiperidin-1-yl)sulfonylamino]cyclohexane-1-carbothioamide?
The IUPAC name of 1-[(2-methylpiperidin-1-yl)sulfonylamino]cyclohexane-1-carbothioamide (CID 61122668) is 1-[(2-methylpiperidin-1-yl)sulfonylamino]cyclohexane-1-carbothioamide.
What is the SMILES notation for 1-[(2-methylpiperidin-1-yl)sulfonylamino]cyclohexane-1-carbothioamide?
The canonical SMILES for 1-[(2-methylpiperidin-1-yl)sulfonylamino]cyclohexane-1-carbothioamide is CC1CCCCN1S(=O)(=O)NC1(C(N)=S)CCCCC1.
What is the InChIKey of 1-[(2-methylpiperidin-1-yl)sulfonylamino]cyclohexane-1-carbothioamide?
The InChIKey is CQCVXWRAENOVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2S2/c1-11-7-3-6-10-16(11)20(17,18)15-13(12(14)19)8-4-2-5-9-13/h11,15H,2-10H2,1H3,(H2,14,19).
What are the key properties of 1-[(2-methylpiperidin-1-yl)sulfonylamino]cyclohexane-1-carbothioamide?
1-[(2-methylpiperidin-1-yl)sulfonylamino]cyclohexane-1-carbothioamide has a molecular weight of 319.50 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpiperidin-1-yl)sulfonylamino]cyclohexane-1-carbothioamide is sourced from PubChem (CID 61122668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).