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

C14H27N3O2S2 — CID 61122880

IUPAC1-[(2-methylpiperidin-1-yl)sulfonylamino]cycloheptane-1-carbothioamide
SMILESCC1CCCCN1S(=O)(=O)NC1(C(N)=S)CCCCCC1
InChIInChI=1S/C14H27N3O2S2/c1-12-8-4-7-11-17(12)21(18,19)16-14(13(15)20)9-5-2-3-6-10-14/h12,16H,2-11H2,1H3,(H2,15,20)
InChIKeyQQFYAYYPKKRVAP-UHFFFAOYSA-N
MW333.52 g/mol
LogP2.07
Rot. Bonds4

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

1-[(2-methylpiperidin-1-yl)sulfonylamino]cycloheptane-1-carbothioamide (PubChem CID 61122880) has the molecular formula C14H27N3O2S2 and a molecular weight of 333.52 g/mol. Its IUPAC name is 1-[(2-methylpiperidin-1-yl)sulfonylamino]cycloheptane-1-carbothioamide.

Molecular Properties

Compound Name1-[(2-methylpiperidin-1-yl)sulfonylamino]cycloheptane-1-carbothioamide
PubChem CID61122880
Molecular FormulaC14H27N3O2S2
Molecular Weight333.52 g/mol
Exact Mass333.15
IUPAC Name1-[(2-methylpiperidin-1-yl)sulfonylamino]cycloheptane-1-carbothioamide
SMILESCC1CCCCN1S(=O)(=O)NC1(C(N)=S)CCCCCC1
InChIInChI=1S/C14H27N3O2S2/c1-12-8-4-7-11-17(12)21(18,19)16-14(13(15)20)9-5-2-3-6-10-14/h12,16H,2-11H2,1H3,(H2,15,20)
InChIKeyQQFYAYYPKKRVAP-UHFFFAOYSA-N
XLogP2.07
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.52
LogP ≤ 52.07
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
2-Methyl-2-[(2-methylpiperidin-1-yl)sulfonylamino]propanethioamide
CID 61119258
1-(Piperidin-1-ylsulfonylamino)cycloheptane-1-carbothioamide
CID 61122085
1-(Piperidin-1-ylsulfonylamino)cyclohexane-1-carbothioamide
CID 61122272

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpiperidin-1-yl)sulfonylamino]cycloheptane-1-carbothioamide?
The IUPAC name of 1-[(2-methylpiperidin-1-yl)sulfonylamino]cycloheptane-1-carbothioamide (CID 61122880) is 1-[(2-methylpiperidin-1-yl)sulfonylamino]cycloheptane-1-carbothioamide.
What is the SMILES notation for 1-[(2-methylpiperidin-1-yl)sulfonylamino]cycloheptane-1-carbothioamide?
The canonical SMILES for 1-[(2-methylpiperidin-1-yl)sulfonylamino]cycloheptane-1-carbothioamide is CC1CCCCN1S(=O)(=O)NC1(C(N)=S)CCCCCC1.
What is the InChIKey of 1-[(2-methylpiperidin-1-yl)sulfonylamino]cycloheptane-1-carbothioamide?
The InChIKey is QQFYAYYPKKRVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2S2/c1-12-8-4-7-11-17(12)21(18,19)16-14(13(15)20)9-5-2-3-6-10-14/h12,16H,2-11H2,1H3,(H2,15,20).
What are the key properties of 1-[(2-methylpiperidin-1-yl)sulfonylamino]cycloheptane-1-carbothioamide?
1-[(2-methylpiperidin-1-yl)sulfonylamino]cycloheptane-1-carbothioamide has a molecular weight of 333.52 g/mol, XLogP of 2.07, 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]cycloheptane-1-carbothioamide is sourced from PubChem (CID 61122880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).