2-(4-hydroxy-4-methylazepan-1-yl)sulfonylpropanethioamide

C10H20N2O3S2 — CID 107404605

IUPAC2-(4-hydroxy-4-methylazepan-1-yl)sulfonylpropanethioamide
SMILESCC(C(N)=S)S(=O)(=O)N1CCCC(C)(O)CC1
InChIInChI=1S/C10H20N2O3S2/c1-8(9(11)16)17(14,15)12-6-3-4-10(2,13)5-7-12/h8,13H,3-7H2,1-2H3,(H2,11,16)
InChIKeyLEEHBXVKQAIHEC-UHFFFAOYSA-N
MW280.41 g/mol
LogP0.23
Rot. Bonds3

About 2-(4-hydroxy-4-methylazepan-1-yl)sulfonylpropanethioamide

2-(4-hydroxy-4-methylazepan-1-yl)sulfonylpropanethioamide (PubChem CID 107404605) has the molecular formula C10H20N2O3S2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 2-(4-hydroxy-4-methylazepan-1-yl)sulfonylpropanethioamide.

Molecular Properties

Compound Name2-(4-hydroxy-4-methylazepan-1-yl)sulfonylpropanethioamide
PubChem CID107404605
Molecular FormulaC10H20N2O3S2
Molecular Weight280.41 g/mol
Exact Mass280.09
IUPAC Name2-(4-hydroxy-4-methylazepan-1-yl)sulfonylpropanethioamide
SMILESCC(C(N)=S)S(=O)(=O)N1CCCC(C)(O)CC1
InChIInChI=1S/C10H20N2O3S2/c1-8(9(11)16)17(14,15)12-6-3-4-10(2,13)5-7-12/h8,13H,3-7H2,1-2H3,(H2,11,16)
InChIKeyLEEHBXVKQAIHEC-UHFFFAOYSA-N
XLogP0.23
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-4-methylazepane-1-sulfonamide
CID 107406904
4-methyl-1-pyrrolidin-1-ylsulfonylazepan-4-ol
CID 107407041
2-(4-hydroxy-4-methylazepan-1-yl)sulfonylbenzenecarbothioamide
CID 107404607
methyl 2-(4-carbamothioyl-4-methylpiperidin-1-yl)sulfonylpropanoate
CID 107161355
2-(3-hydroxy-3-methylpyrrolidin-1-yl)sulfonylpropanoic acid
CID 103355712
1-cyclohexylsulfonyl-4-methylazepan-4-ol
CID 107406961
N-(3-aminopropyl)-4-hydroxy-N,4-dimethylazepane-1-sulfonamide
CID 107404128
1-butylsulfonyl-4-methylazepan-4-ol
CID 107407120
1-(benzenesulfonyl)-4-methylazepan-4-ol
CID 107407045
1-[(2-amino-4-methyl-1,3-thiazol-5-yl)sulfonyl]-4-methylazepan-4-ol
CID 107405200
1-(3-amino-2,4-difluorophenyl)sulfonyl-4-methylazepan-4-ol
CID 107403521
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]sulfonyl]propanethioamide
CID 102726418

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-4-methylazepan-1-yl)sulfonylpropanethioamide?
The IUPAC name of 2-(4-hydroxy-4-methylazepan-1-yl)sulfonylpropanethioamide (CID 107404605) is 2-(4-hydroxy-4-methylazepan-1-yl)sulfonylpropanethioamide.
What is the SMILES notation for 2-(4-hydroxy-4-methylazepan-1-yl)sulfonylpropanethioamide?
The canonical SMILES for 2-(4-hydroxy-4-methylazepan-1-yl)sulfonylpropanethioamide is CC(C(N)=S)S(=O)(=O)N1CCCC(C)(O)CC1.
What is the InChIKey of 2-(4-hydroxy-4-methylazepan-1-yl)sulfonylpropanethioamide?
The InChIKey is LEEHBXVKQAIHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S2/c1-8(9(11)16)17(14,15)12-6-3-4-10(2,13)5-7-12/h8,13H,3-7H2,1-2H3,(H2,11,16).
What are the key properties of 2-(4-hydroxy-4-methylazepan-1-yl)sulfonylpropanethioamide?
2-(4-hydroxy-4-methylazepan-1-yl)sulfonylpropanethioamide has a molecular weight of 280.41 g/mol, XLogP of 0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-4-methylazepan-1-yl)sulfonylpropanethioamide is sourced from PubChem (CID 107404605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).