1-(tert-butylsulfonylamino)cycloheptane-1-carbothioamide

C12H24N2O2S2 — CID 55233816

IUPAC1-(tert-butylsulfonylamino)cycloheptane-1-carbothioamide
SMILESCC(C)(C)S(=O)(=O)NC1(C(N)=S)CCCCCC1
InChIInChI=1S/C12H24N2O2S2/c1-11(2,3)18(15,16)14-12(10(13)17)8-6-4-5-7-9-12/h14H,4-9H2,1-3H3,(H2,13,17)
InChIKeyKEWVPZMOVDZXLW-UHFFFAOYSA-N
MW292.47 g/mol
LogP2.08
Rot. Bonds3

About 1-(tert-butylsulfonylamino)cycloheptane-1-carbothioamide

1-(tert-butylsulfonylamino)cycloheptane-1-carbothioamide (PubChem CID 55233816) has the molecular formula C12H24N2O2S2 and a molecular weight of 292.47 g/mol. Its IUPAC name is 1-(tert-butylsulfonylamino)cycloheptane-1-carbothioamide.

Molecular Properties

Compound Name1-(tert-butylsulfonylamino)cycloheptane-1-carbothioamide
PubChem CID55233816
Molecular FormulaC12H24N2O2S2
Molecular Weight292.47 g/mol
Exact Mass292.13
IUPAC Name1-(tert-butylsulfonylamino)cycloheptane-1-carbothioamide
SMILESCC(C)(C)S(=O)(=O)NC1(C(N)=S)CCCCCC1
InChIInChI=1S/C12H24N2O2S2/c1-11(2,3)18(15,16)14-12(10(13)17)8-6-4-5-7-9-12/h14H,4-9H2,1-3H3,(H2,13,17)
InChIKeyKEWVPZMOVDZXLW-UHFFFAOYSA-N
XLogP2.08
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylsulfonylamino)cycloheptane-1-carbothioamide?
The IUPAC name of 1-(tert-butylsulfonylamino)cycloheptane-1-carbothioamide (CID 55233816) is 1-(tert-butylsulfonylamino)cycloheptane-1-carbothioamide.
What is the SMILES notation for 1-(tert-butylsulfonylamino)cycloheptane-1-carbothioamide?
The canonical SMILES for 1-(tert-butylsulfonylamino)cycloheptane-1-carbothioamide is CC(C)(C)S(=O)(=O)NC1(C(N)=S)CCCCCC1.
What is the InChIKey of 1-(tert-butylsulfonylamino)cycloheptane-1-carbothioamide?
The InChIKey is KEWVPZMOVDZXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S2/c1-11(2,3)18(15,16)14-12(10(13)17)8-6-4-5-7-9-12/h14H,4-9H2,1-3H3,(H2,13,17).
What are the key properties of 1-(tert-butylsulfonylamino)cycloheptane-1-carbothioamide?
1-(tert-butylsulfonylamino)cycloheptane-1-carbothioamide has a molecular weight of 292.47 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylsulfonylamino)cycloheptane-1-carbothioamide is sourced from PubChem (CID 55233816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).