1-(3-methylbutylsulfonylamino)cyclopentane-1-carbothioamide

C11H22N2O2S2 — CID 55259381

IUPAC1-(3-methylbutylsulfonylamino)cyclopentane-1-carbothioamide
SMILESCC(C)CCS(=O)(=O)NC1(C(N)=S)CCCC1
InChIInChI=1S/C11H22N2O2S2/c1-9(2)5-8-17(14,15)13-11(10(12)16)6-3-4-7-11/h9,13H,3-8H2,1-2H3,(H2,12,16)
InChIKeyPTGHHEOUUNBJBI-UHFFFAOYSA-N
MW278.44 g/mol
LogP1.55
Rot. Bonds6

About 1-(3-methylbutylsulfonylamino)cyclopentane-1-carbothioamide

1-(3-methylbutylsulfonylamino)cyclopentane-1-carbothioamide (PubChem CID 55259381) has the molecular formula C11H22N2O2S2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 1-(3-methylbutylsulfonylamino)cyclopentane-1-carbothioamide.

Molecular Properties

Compound Name1-(3-methylbutylsulfonylamino)cyclopentane-1-carbothioamide
PubChem CID55259381
Molecular FormulaC11H22N2O2S2
Molecular Weight278.44 g/mol
Exact Mass278.11
IUPAC Name1-(3-methylbutylsulfonylamino)cyclopentane-1-carbothioamide
SMILESCC(C)CCS(=O)(=O)NC1(C(N)=S)CCCC1
InChIInChI=1S/C11H22N2O2S2/c1-9(2)5-8-17(14,15)13-11(10(12)16)6-3-4-7-11/h9,13H,3-8H2,1-2H3,(H2,12,16)
InChIKeyPTGHHEOUUNBJBI-UHFFFAOYSA-N
XLogP1.55
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 51.55
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-(3-methylbutylsulfonylamino)cyclopentane-1-carbothioamide?
The IUPAC name of 1-(3-methylbutylsulfonylamino)cyclopentane-1-carbothioamide (CID 55259381) is 1-(3-methylbutylsulfonylamino)cyclopentane-1-carbothioamide.
What is the SMILES notation for 1-(3-methylbutylsulfonylamino)cyclopentane-1-carbothioamide?
The canonical SMILES for 1-(3-methylbutylsulfonylamino)cyclopentane-1-carbothioamide is CC(C)CCS(=O)(=O)NC1(C(N)=S)CCCC1.
What is the InChIKey of 1-(3-methylbutylsulfonylamino)cyclopentane-1-carbothioamide?
The InChIKey is PTGHHEOUUNBJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S2/c1-9(2)5-8-17(14,15)13-11(10(12)16)6-3-4-7-11/h9,13H,3-8H2,1-2H3,(H2,12,16).
What are the key properties of 1-(3-methylbutylsulfonylamino)cyclopentane-1-carbothioamide?
1-(3-methylbutylsulfonylamino)cyclopentane-1-carbothioamide has a molecular weight of 278.44 g/mol, XLogP of 1.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutylsulfonylamino)cyclopentane-1-carbothioamide is sourced from PubChem (CID 55259381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).