1-(propylsulfamoylamino)cyclooctane-1-carbothioamide

C12H25N3O2S2 — CID 114808195

IUPAC1-(propylsulfamoylamino)cyclooctane-1-carbothioamide
SMILESCCCNS(=O)(=O)NC1(C(N)=S)CCCCCCC1
InChIInChI=1S/C12H25N3O2S2/c1-2-10-14-19(16,17)15-12(11(13)18)8-6-4-3-5-7-9-12/h14-15H,2-10H2,1H3,(H2,13,18)
InChIKeyPBXPYJKXYISLLW-UHFFFAOYSA-N
MW307.49 g/mol
LogP1.59
Rot. Bonds6

About 1-(propylsulfamoylamino)cyclooctane-1-carbothioamide

1-(propylsulfamoylamino)cyclooctane-1-carbothioamide (PubChem CID 114808195) has the molecular formula C12H25N3O2S2 and a molecular weight of 307.49 g/mol. Its IUPAC name is 1-(propylsulfamoylamino)cyclooctane-1-carbothioamide.

Molecular Properties

Compound Name1-(propylsulfamoylamino)cyclooctane-1-carbothioamide
PubChem CID114808195
Molecular FormulaC12H25N3O2S2
Molecular Weight307.49 g/mol
Exact Mass307.14
IUPAC Name1-(propylsulfamoylamino)cyclooctane-1-carbothioamide
SMILESCCCNS(=O)(=O)NC1(C(N)=S)CCCCCCC1
InChIInChI=1S/C12H25N3O2S2/c1-2-10-14-19(16,17)15-12(11(13)18)8-6-4-3-5-7-9-12/h14-15H,2-10H2,1H3,(H2,13,18)
InChIKeyPBXPYJKXYISLLW-UHFFFAOYSA-N
XLogP1.59
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.49
LogP ≤ 51.59
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-(dimethylsulfamoylamino)cyclooctane
CID 28940596
1-(Aminomethyl)-1-(sulfamoylamino)cyclooctane
CID 28940624
N-[1-(aminomethyl)cyclooctyl]methanesulfonamide
CID 28940644
N-[1-(aminomethyl)cyclooctyl]-2-methylpropane-2-sulfonamide
CID 55232017
1-(Tert-butylsulfonylamino)cyclooctane-1-carbothioamide
CID 55234016
1-(Dimethylsulfamoylamino)cyclooctane-1-carbothioamide
CID 61123581
1-(Methanesulfonamido)cyclooctane-1-carbothioamide
CID 61123753
1-(Diethylsulfamoylamino)cyclooctane-1-carbothioamide
CID 61123759
1-[[Methyl(propan-2-yl)sulfamoyl]amino]cyclooctane-1-carbothioamide
CID 61453591
1-(aminomethyl)-N-(ethylsulfamoyl)cyclooctan-1-amine
CID 113636368
1-(Propan-2-ylsulfamoylamino)cyclohexane-1-carbothioamide
CID 113637071

Frequently Asked Questions

What is the IUPAC name of 1-(propylsulfamoylamino)cyclooctane-1-carbothioamide?
The IUPAC name of 1-(propylsulfamoylamino)cyclooctane-1-carbothioamide (CID 114808195) is 1-(propylsulfamoylamino)cyclooctane-1-carbothioamide.
What is the SMILES notation for 1-(propylsulfamoylamino)cyclooctane-1-carbothioamide?
The canonical SMILES for 1-(propylsulfamoylamino)cyclooctane-1-carbothioamide is CCCNS(=O)(=O)NC1(C(N)=S)CCCCCCC1.
What is the InChIKey of 1-(propylsulfamoylamino)cyclooctane-1-carbothioamide?
The InChIKey is PBXPYJKXYISLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O2S2/c1-2-10-14-19(16,17)15-12(11(13)18)8-6-4-3-5-7-9-12/h14-15H,2-10H2,1H3,(H2,13,18).
What are the key properties of 1-(propylsulfamoylamino)cyclooctane-1-carbothioamide?
1-(propylsulfamoylamino)cyclooctane-1-carbothioamide has a molecular weight of 307.49 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propylsulfamoylamino)cyclooctane-1-carbothioamide is sourced from PubChem (CID 114808195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).