1-(diethylsulfamoylamino)cyclooctane-1-carbothioamide

C13H27N3O2S2 — CID 61123759

IUPAC1-(diethylsulfamoylamino)cyclooctane-1-carbothioamide
SMILESCCN(CC)S(=O)(=O)NC1(C(N)=S)CCCCCCC1
InChIInChI=1S/C13H27N3O2S2/c1-3-16(4-2)20(17,18)15-13(12(14)19)10-8-6-5-7-9-11-13/h15H,3-11H2,1-2H3,(H2,14,19)
InChIKeyMUXVGACJCKSATO-UHFFFAOYSA-N
MW321.51 g/mol
LogP1.93
Rot. Bonds6

About 1-(diethylsulfamoylamino)cyclooctane-1-carbothioamide

1-(diethylsulfamoylamino)cyclooctane-1-carbothioamide (PubChem CID 61123759) has the molecular formula C13H27N3O2S2 and a molecular weight of 321.51 g/mol. Its IUPAC name is 1-(diethylsulfamoylamino)cyclooctane-1-carbothioamide.

Molecular Properties

Compound Name1-(diethylsulfamoylamino)cyclooctane-1-carbothioamide
PubChem CID61123759
Molecular FormulaC13H27N3O2S2
Molecular Weight321.51 g/mol
Exact Mass321.15
IUPAC Name1-(diethylsulfamoylamino)cyclooctane-1-carbothioamide
SMILESCCN(CC)S(=O)(=O)NC1(C(N)=S)CCCCCCC1
InChIInChI=1S/C13H27N3O2S2/c1-3-16(4-2)20(17,18)15-13(12(14)19)10-8-6-5-7-9-11-13/h15H,3-11H2,1-2H3,(H2,14,19)
InChIKeyMUXVGACJCKSATO-UHFFFAOYSA-N
XLogP1.93
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 51.93
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

1-(Aminomethyl)-1-(dimethylsulfamoylamino)cyclooctane
CID 28940596
1-(Aminomethyl)-1-(diethylsulfamoylamino)cyclooctane
CID 28940616
1-(Diethylsulfamoylamino)cyclohexane-1-carbothioamide
CID 61122078
1-(Diethylsulfamoylamino)-4-ethylcyclohexane-1-carbothioamide
CID 61122082
1-(Dimethylsulfamoylamino)cycloheptane-1-carbothioamide
CID 61123085
1-(Pyrrolidin-1-ylsulfonylamino)cyclooctane-1-carbothioamide
CID 61123580
1-(Dimethylsulfamoylamino)cyclooctane-1-carbothioamide
CID 61123581
1-(Piperidin-1-ylsulfonylamino)cyclooctane-1-carbothioamide
CID 61123760
1-(Diethylsulfamoylamino)cyclopentane-1-carbothioamide
CID 61124459
1-(Diethylsulfamoylamino)cycloheptane-1-carbothioamide
CID 61125072
1-[[Methyl(propan-2-yl)sulfamoyl]amino]cyclooctane-1-carbothioamide
CID 61453591
1-[[Methyl(propan-2-yl)sulfamoyl]amino]cycloheptane-1-carbothioamide
CID 61454102

Frequently Asked Questions

What is the IUPAC name of 1-(diethylsulfamoylamino)cyclooctane-1-carbothioamide?
The IUPAC name of 1-(diethylsulfamoylamino)cyclooctane-1-carbothioamide (CID 61123759) is 1-(diethylsulfamoylamino)cyclooctane-1-carbothioamide.
What is the SMILES notation for 1-(diethylsulfamoylamino)cyclooctane-1-carbothioamide?
The canonical SMILES for 1-(diethylsulfamoylamino)cyclooctane-1-carbothioamide is CCN(CC)S(=O)(=O)NC1(C(N)=S)CCCCCCC1.
What is the InChIKey of 1-(diethylsulfamoylamino)cyclooctane-1-carbothioamide?
The InChIKey is MUXVGACJCKSATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2S2/c1-3-16(4-2)20(17,18)15-13(12(14)19)10-8-6-5-7-9-11-13/h15H,3-11H2,1-2H3,(H2,14,19).
What are the key properties of 1-(diethylsulfamoylamino)cyclooctane-1-carbothioamide?
1-(diethylsulfamoylamino)cyclooctane-1-carbothioamide has a molecular weight of 321.51 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylsulfamoylamino)cyclooctane-1-carbothioamide is sourced from PubChem (CID 61123759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).