1-(methylsulfamoylamino)cyclooctane-1-carbothioamide

C10H21N3O2S2 — CID 114808194

IUPAC1-(methylsulfamoylamino)cyclooctane-1-carbothioamide
SMILESCNS(=O)(=O)NC1(C(N)=S)CCCCCCC1
InChIInChI=1S/C10H21N3O2S2/c1-12-17(14,15)13-10(9(11)16)7-5-3-2-4-6-8-10/h12-13H,2-8H2,1H3,(H2,11,16)
InChIKeyRWDCZVXMYDEIKM-UHFFFAOYSA-N
MW279.43 g/mol
LogP0.81
Rot. Bonds4

About 1-(methylsulfamoylamino)cyclooctane-1-carbothioamide

1-(methylsulfamoylamino)cyclooctane-1-carbothioamide (PubChem CID 114808194) has the molecular formula C10H21N3O2S2 and a molecular weight of 279.43 g/mol. Its IUPAC name is 1-(methylsulfamoylamino)cyclooctane-1-carbothioamide.

Molecular Properties

Compound Name1-(methylsulfamoylamino)cyclooctane-1-carbothioamide
PubChem CID114808194
Molecular FormulaC10H21N3O2S2
Molecular Weight279.43 g/mol
Exact Mass279.11
IUPAC Name1-(methylsulfamoylamino)cyclooctane-1-carbothioamide
SMILESCNS(=O)(=O)NC1(C(N)=S)CCCCCCC1
InChIInChI=1S/C10H21N3O2S2/c1-12-17(14,15)13-10(9(11)16)7-5-3-2-4-6-8-10/h12-13H,2-8H2,1H3,(H2,11,16)
InChIKeyRWDCZVXMYDEIKM-UHFFFAOYSA-N
XLogP0.81
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,2,2-Trifluoroethylsulfamoylamino)cyclooctane-1-carbothioamide
CID 114808193
1-(Aminomethyl)-1-(sulfamoylamino)cyclooctane
CID 28940624
N-[1-(aminomethyl)cyclooctyl]-2-methylpropane-2-sulfonamide
CID 55232017
1-(Tert-butylsulfonylamino)cyclooctane-1-carbothioamide
CID 55234016
1-(Dimethylsulfamoylamino)cycloheptane-1-carbothioamide
CID 61123085
1-(Propan-2-ylsulfonylamino)cyclooctane-1-carbothioamide
CID 61123575
1-(Ethylsulfonylamino)cyclooctane-1-carbothioamide
CID 61123577
1-(Dimethylsulfamoylamino)cyclooctane-1-carbothioamide
CID 61123581
1-(Methanesulfonamido)cyclooctane-1-carbothioamide
CID 61123753
1-(Propylsulfonylamino)cyclooctane-1-carbothioamide
CID 61123757
1-(Butylsulfonylamino)cyclooctane-1-carbothioamide
CID 61123758
1-(Diethylsulfamoylamino)cyclooctane-1-carbothioamide
CID 61123759

Frequently Asked Questions

What is the IUPAC name of 1-(methylsulfamoylamino)cyclooctane-1-carbothioamide?
The IUPAC name of 1-(methylsulfamoylamino)cyclooctane-1-carbothioamide (CID 114808194) is 1-(methylsulfamoylamino)cyclooctane-1-carbothioamide.
What is the SMILES notation for 1-(methylsulfamoylamino)cyclooctane-1-carbothioamide?
The canonical SMILES for 1-(methylsulfamoylamino)cyclooctane-1-carbothioamide is CNS(=O)(=O)NC1(C(N)=S)CCCCCCC1.
What is the InChIKey of 1-(methylsulfamoylamino)cyclooctane-1-carbothioamide?
The InChIKey is RWDCZVXMYDEIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O2S2/c1-12-17(14,15)13-10(9(11)16)7-5-3-2-4-6-8-10/h12-13H,2-8H2,1H3,(H2,11,16).
What are the key properties of 1-(methylsulfamoylamino)cyclooctane-1-carbothioamide?
1-(methylsulfamoylamino)cyclooctane-1-carbothioamide has a molecular weight of 279.43 g/mol, XLogP of 0.81, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylsulfamoylamino)cyclooctane-1-carbothioamide is sourced from PubChem (CID 114808194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).