2-(cyclopropylmethylsulfonylamino)pentanethioamide

C9H18N2O2S2 — CID 64987216

IUPAC2-(cyclopropylmethylsulfonylamino)pentanethioamide
SMILESCCCC(NS(=O)(=O)CC1CC1)C(N)=S
InChIInChI=1S/C9H18N2O2S2/c1-2-3-8(9(10)14)11-15(12,13)6-7-4-5-7/h7-8,11H,2-6H2,1H3,(H2,10,14)
InChIKeyAWXGLCUTMKYGQZ-UHFFFAOYSA-N
MW250.39 g/mol
LogP0.77
Rot. Bonds7

About 2-(cyclopropylmethylsulfonylamino)pentanethioamide

2-(cyclopropylmethylsulfonylamino)pentanethioamide (PubChem CID 64987216) has the molecular formula C9H18N2O2S2 and a molecular weight of 250.39 g/mol. Its IUPAC name is 2-(cyclopropylmethylsulfonylamino)pentanethioamide.

Molecular Properties

Compound Name2-(cyclopropylmethylsulfonylamino)pentanethioamide
PubChem CID64987216
Molecular FormulaC9H18N2O2S2
Molecular Weight250.39 g/mol
Exact Mass250.08
IUPAC Name2-(cyclopropylmethylsulfonylamino)pentanethioamide
SMILESCCCC(NS(=O)(=O)CC1CC1)C(N)=S
InChIInChI=1S/C9H18N2O2S2/c1-2-3-8(9(10)14)11-15(12,13)6-7-4-5-7/h7-8,11H,2-6H2,1H3,(H2,10,14)
InChIKeyAWXGLCUTMKYGQZ-UHFFFAOYSA-N
XLogP0.77
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 50.77
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 2-(cyclopropylmethylsulfonylamino)pentanethioamide?
The IUPAC name of 2-(cyclopropylmethylsulfonylamino)pentanethioamide (CID 64987216) is 2-(cyclopropylmethylsulfonylamino)pentanethioamide.
What is the SMILES notation for 2-(cyclopropylmethylsulfonylamino)pentanethioamide?
The canonical SMILES for 2-(cyclopropylmethylsulfonylamino)pentanethioamide is CCCC(NS(=O)(=O)CC1CC1)C(N)=S.
What is the InChIKey of 2-(cyclopropylmethylsulfonylamino)pentanethioamide?
The InChIKey is AWXGLCUTMKYGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2S2/c1-2-3-8(9(10)14)11-15(12,13)6-7-4-5-7/h7-8,11H,2-6H2,1H3,(H2,10,14).
What are the key properties of 2-(cyclopropylmethylsulfonylamino)pentanethioamide?
2-(cyclopropylmethylsulfonylamino)pentanethioamide has a molecular weight of 250.39 g/mol, XLogP of 0.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylsulfonylamino)pentanethioamide is sourced from PubChem (CID 64987216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).