1-(azepan-1-ylsulfonylamino)cycloheptane-1-carbothioamide

C14H27N3O2S2 — CID 61122676

IUPAC1-(azepan-1-ylsulfonylamino)cycloheptane-1-carbothioamide
SMILESNC(=S)C1(NS(=O)(=O)N2CCCCCC2)CCCCCC1
InChIInChI=1S/C14H27N3O2S2/c15-13(20)14(9-5-1-2-6-10-14)16-21(18,19)17-11-7-3-4-8-12-17/h16H,1-12H2,(H2,15,20)
InChIKeyMCNPCIZZGLFYJQ-UHFFFAOYSA-N
MW333.52 g/mol
LogP2.08
Rot. Bonds4

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

1-(azepan-1-ylsulfonylamino)cycloheptane-1-carbothioamide (PubChem CID 61122676) has the molecular formula C14H27N3O2S2 and a molecular weight of 333.52 g/mol. Its IUPAC name is 1-(azepan-1-ylsulfonylamino)cycloheptane-1-carbothioamide.

Molecular Properties

Compound Name1-(azepan-1-ylsulfonylamino)cycloheptane-1-carbothioamide
PubChem CID61122676
Molecular FormulaC14H27N3O2S2
Molecular Weight333.52 g/mol
Exact Mass333.15
IUPAC Name1-(azepan-1-ylsulfonylamino)cycloheptane-1-carbothioamide
SMILESNC(=S)C1(NS(=O)(=O)N2CCCCCC2)CCCCCC1
InChIInChI=1S/C14H27N3O2S2/c15-13(20)14(9-5-1-2-6-10-14)16-21(18,19)17-11-7-3-4-8-12-17/h16H,1-12H2,(H2,15,20)
InChIKeyMCNPCIZZGLFYJQ-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
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]azepane-1-sulfonamide
CID 28940664
N-[(1-aminocycloheptyl)methyl]azepane-1-sulfonamide
CID 43598293
1-(Piperidin-1-ylsulfonylamino)cycloheptane-1-carbothioamide
CID 61122085
1-(Azepan-1-ylsulfonylamino)cyclopentane-1-carbothioamide
CID 61122266
1-[(4-Methylpiperidin-1-yl)sulfonylamino]cycloheptane-1-carbothioamide
CID 61122281
1-(Pyrrolidin-1-ylsulfonylamino)cycloheptane-1-carbothioamide
CID 61122283
1-(Azepan-1-ylsulfonylamino)cyclohexane-1-carbothioamide
CID 61122666
1-[(3-Methylpiperidin-1-yl)sulfonylamino]cycloheptane-1-carbothioamide
CID 61122677
1-[(2-Methylpiperidin-1-yl)sulfonylamino]cycloheptane-1-carbothioamide
CID 61122880
1-(Dimethylsulfamoylamino)cycloheptane-1-carbothioamide
CID 61123085
2-(Azepan-1-ylsulfonylamino)-2-methylbutanethioamide
CID 61123091
2-(Azepan-1-ylsulfonylamino)-2-ethylbutanethioamide
CID 61124883

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-ylsulfonylamino)cycloheptane-1-carbothioamide?
The IUPAC name of 1-(azepan-1-ylsulfonylamino)cycloheptane-1-carbothioamide (CID 61122676) is 1-(azepan-1-ylsulfonylamino)cycloheptane-1-carbothioamide.
What is the SMILES notation for 1-(azepan-1-ylsulfonylamino)cycloheptane-1-carbothioamide?
The canonical SMILES for 1-(azepan-1-ylsulfonylamino)cycloheptane-1-carbothioamide is NC(=S)C1(NS(=O)(=O)N2CCCCCC2)CCCCCC1.
What is the InChIKey of 1-(azepan-1-ylsulfonylamino)cycloheptane-1-carbothioamide?
The InChIKey is MCNPCIZZGLFYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2S2/c15-13(20)14(9-5-1-2-6-10-14)16-21(18,19)17-11-7-3-4-8-12-17/h16H,1-12H2,(H2,15,20).
What are the key properties of 1-(azepan-1-ylsulfonylamino)cycloheptane-1-carbothioamide?
1-(azepan-1-ylsulfonylamino)cycloheptane-1-carbothioamide has a molecular weight of 333.52 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-ylsulfonylamino)cycloheptane-1-carbothioamide is sourced from PubChem (CID 61122676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).