3-[cyclopropyl(3,3-dimethylbutylsulfonyl)amino]propanethioamide

C12H24N2O2S2 — CID 103521184

IUPAC3-[cyclopropyl(3,3-dimethylbutylsulfonyl)amino]propanethioamide
SMILESCC(C)(C)CCS(=O)(=O)N(CCC(N)=S)C1CC1
InChIInChI=1S/C12H24N2O2S2/c1-12(2,3)7-9-18(15,16)14(10-4-5-10)8-6-11(13)17/h10H,4-9H2,1-3H3,(H2,13,17)
InChIKeyWNTYXXWKCDXJCD-UHFFFAOYSA-N
MW292.47 g/mol
LogP1.89
Rot. Bonds7

About 3-[cyclopropyl(3,3-dimethylbutylsulfonyl)amino]propanethioamide

3-[cyclopropyl(3,3-dimethylbutylsulfonyl)amino]propanethioamide (PubChem CID 103521184) has the molecular formula C12H24N2O2S2 and a molecular weight of 292.47 g/mol. Its IUPAC name is 3-[cyclopropyl(3,3-dimethylbutylsulfonyl)amino]propanethioamide.

Molecular Properties

Compound Name3-[cyclopropyl(3,3-dimethylbutylsulfonyl)amino]propanethioamide
PubChem CID103521184
Molecular FormulaC12H24N2O2S2
Molecular Weight292.47 g/mol
Exact Mass292.13
IUPAC Name3-[cyclopropyl(3,3-dimethylbutylsulfonyl)amino]propanethioamide
SMILESCC(C)(C)CCS(=O)(=O)N(CCC(N)=S)C1CC1
InChIInChI=1S/C12H24N2O2S2/c1-12(2,3)7-9-18(15,16)14(10-4-5-10)8-6-11(13)17/h10H,4-9H2,1-3H3,(H2,13,17)
InChIKeyWNTYXXWKCDXJCD-UHFFFAOYSA-N
XLogP1.89
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.47
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[cyclopropyl(2-methylsulfonylethylsulfonyl)amino]propanethioamide
CID 63243082
3-[cyclopropyl(3-methylbutylsulfonyl)amino]propanethioamide
CID 63857330
2-[cyclopentyl(3,3-dimethylbutylsulfonyl)amino]ethanimidamide
CID 103522003
N-cyclopropyl-3,3-dimethyl-N-(piperidin-3-ylmethyl)butane-1-sulfonamide
CID 106631277
N-(3-amino-3-sulfanylidenepropyl)-N-tert-butyl-2,2-dimethylpropanamide
CID 82103611
N-cyclobutyl-N-(2-hydroxyethyl)-2,2-dimethylpropane-1-sulfonamide
CID 102867644
N-(azetidin-3-yl)-N-ethyl-3,3-dimethylbutane-1-sulfonamide
CID 103521480
3-[cyclopropyl(propyl)sulfamoyl]propanoic acid
CID 43270296
4,4-dimethylpentanethioamide
CID 61481159
3-[cyclopropyl-(1-methylpyrazol-4-yl)sulfonylamino]propanethioamide
CID 62062104
2-amino-N-cyclobutyl-N-(2-hydroxyethyl)ethanesulfonamide
CID 102861399
2-[(3-amino-3-sulfanylidenepropyl)-cyclopropylamino]-N-tert-butylacetamide
CID 54997633

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(3,3-dimethylbutylsulfonyl)amino]propanethioamide?
The IUPAC name of 3-[cyclopropyl(3,3-dimethylbutylsulfonyl)amino]propanethioamide (CID 103521184) is 3-[cyclopropyl(3,3-dimethylbutylsulfonyl)amino]propanethioamide.
What is the SMILES notation for 3-[cyclopropyl(3,3-dimethylbutylsulfonyl)amino]propanethioamide?
The canonical SMILES for 3-[cyclopropyl(3,3-dimethylbutylsulfonyl)amino]propanethioamide is CC(C)(C)CCS(=O)(=O)N(CCC(N)=S)C1CC1.
What is the InChIKey of 3-[cyclopropyl(3,3-dimethylbutylsulfonyl)amino]propanethioamide?
The InChIKey is WNTYXXWKCDXJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S2/c1-12(2,3)7-9-18(15,16)14(10-4-5-10)8-6-11(13)17/h10H,4-9H2,1-3H3,(H2,13,17).
What are the key properties of 3-[cyclopropyl(3,3-dimethylbutylsulfonyl)amino]propanethioamide?
3-[cyclopropyl(3,3-dimethylbutylsulfonyl)amino]propanethioamide has a molecular weight of 292.47 g/mol, XLogP of 1.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(3,3-dimethylbutylsulfonyl)amino]propanethioamide is sourced from PubChem (CID 103521184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).