1-(propan-2-ylsulfonylamino)cyclooctane-1-carbothioamide

C12H24N2O2S2 — CID 61123575

IUPAC1-(propan-2-ylsulfonylamino)cyclooctane-1-carbothioamide
SMILESCC(C)S(=O)(=O)NC1(C(N)=S)CCCCCCC1
InChIInChI=1S/C12H24N2O2S2/c1-10(2)18(15,16)14-12(11(13)17)8-6-4-3-5-7-9-12/h10,14H,3-9H2,1-2H3,(H2,13,17)
InChIKeyRBYDEQAEUKETBJ-UHFFFAOYSA-N
MW292.47 g/mol
LogP2.08
Rot. Bonds4

About 1-(propan-2-ylsulfonylamino)cyclooctane-1-carbothioamide

1-(propan-2-ylsulfonylamino)cyclooctane-1-carbothioamide (PubChem CID 61123575) has the molecular formula C12H24N2O2S2 and a molecular weight of 292.47 g/mol. Its IUPAC name is 1-(propan-2-ylsulfonylamino)cyclooctane-1-carbothioamide.

Molecular Properties

Compound Name1-(propan-2-ylsulfonylamino)cyclooctane-1-carbothioamide
PubChem CID61123575
Molecular FormulaC12H24N2O2S2
Molecular Weight292.47 g/mol
Exact Mass292.13
IUPAC Name1-(propan-2-ylsulfonylamino)cyclooctane-1-carbothioamide
SMILESCC(C)S(=O)(=O)NC1(C(N)=S)CCCCCCC1
InChIInChI=1S/C12H24N2O2S2/c1-10(2)18(15,16)14-12(11(13)17)8-6-4-3-5-7-9-12/h10,14H,3-9H2,1-2H3,(H2,13,17)
InChIKeyRBYDEQAEUKETBJ-UHFFFAOYSA-N
XLogP2.08
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.47
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

1-(Difluoromethylsulfonylamino)cyclooctane-1-carbothioamide
CID 61123579
N-[1-(aminomethyl)cyclooctyl]ethanesulfonamide
CID 28940632
N-[1-(aminomethyl)cyclooctyl]butane-1-sulfonamide
CID 28940634
N-[1-(aminomethyl)cyclooctyl]propane-1-sulfonamide
CID 28940638
1-(2-Methoxyethylsulfonylamino)cyclooctane-1-carbothioamide
CID 55014118
1-(Tert-butylsulfonylamino)cycloheptane-1-carbothioamide
CID 55233816
1-(Tert-butylsulfonylamino)cyclooctane-1-carbothioamide
CID 55234016
N-[1-(aminomethyl)cyclooctyl]-3-methylbutane-1-sulfonamide
CID 55261101
N-[1-(aminomethyl)cyclooctyl]propane-2-sulfonamide
CID 60859583
1-(Propan-2-ylsulfonylamino)cyclopentane-1-carbothioamide
CID 61122658
N-(1-cyanocyclooctyl)propane-1-sulfonamide
CID 61122981
N-(1-cyanocyclooctyl)butane-1-sulfonamide
CID 61122985

Frequently Asked Questions

What is the IUPAC name of 1-(propan-2-ylsulfonylamino)cyclooctane-1-carbothioamide?
The IUPAC name of 1-(propan-2-ylsulfonylamino)cyclooctane-1-carbothioamide (CID 61123575) is 1-(propan-2-ylsulfonylamino)cyclooctane-1-carbothioamide.
What is the SMILES notation for 1-(propan-2-ylsulfonylamino)cyclooctane-1-carbothioamide?
The canonical SMILES for 1-(propan-2-ylsulfonylamino)cyclooctane-1-carbothioamide is CC(C)S(=O)(=O)NC1(C(N)=S)CCCCCCC1.
What is the InChIKey of 1-(propan-2-ylsulfonylamino)cyclooctane-1-carbothioamide?
The InChIKey is RBYDEQAEUKETBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S2/c1-10(2)18(15,16)14-12(11(13)17)8-6-4-3-5-7-9-12/h10,14H,3-9H2,1-2H3,(H2,13,17).
What are the key properties of 1-(propan-2-ylsulfonylamino)cyclooctane-1-carbothioamide?
1-(propan-2-ylsulfonylamino)cyclooctane-1-carbothioamide has a molecular weight of 292.47 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-(propan-2-ylsulfonylamino)cyclooctane-1-carbothioamide is sourced from PubChem (CID 61123575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).