2-(7-methyloctylsulfamoyl)butanethioamide

C13H28N2O2S2 — CID 107815257

IUPAC2-(7-methyloctylsulfamoyl)butanethioamide
SMILESCCC(C(N)=S)S(=O)(=O)NCCCCCCC(C)C
InChIInChI=1S/C13H28N2O2S2/c1-4-12(13(14)18)19(16,17)15-10-8-6-5-7-9-11(2)3/h11-12,15H,4-10H2,1-3H3,(H2,14,18)
InChIKeyKSGMOBYFDYFZOW-UHFFFAOYSA-N
MW308.51 g/mol
LogP2.58
Rot. Bonds11

About 2-(7-methyloctylsulfamoyl)butanethioamide

2-(7-methyloctylsulfamoyl)butanethioamide (PubChem CID 107815257) has the molecular formula C13H28N2O2S2 and a molecular weight of 308.51 g/mol. Its IUPAC name is 2-(7-methyloctylsulfamoyl)butanethioamide.

Molecular Properties

Compound Name2-(7-methyloctylsulfamoyl)butanethioamide
PubChem CID107815257
Molecular FormulaC13H28N2O2S2
Molecular Weight308.51 g/mol
Exact Mass308.16
IUPAC Name2-(7-methyloctylsulfamoyl)butanethioamide
SMILESCCC(C(N)=S)S(=O)(=O)NCCCCCCC(C)C
InChIInChI=1S/C13H28N2O2S2/c1-4-12(13(14)18)19(16,17)15-10-8-6-5-7-9-11(2)3/h11-12,15H,4-10H2,1-3H3,(H2,14,18)
InChIKeyKSGMOBYFDYFZOW-UHFFFAOYSA-N
XLogP2.58
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.51
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5-methylhexylsulfamoyl)propanethioamide
CID 115325716
2-(2-propan-2-yloxyethylsulfamoyl)butanethioamide
CID 104761749
6-methylheptylsulfamic acid
CID 87283481
2-(5-methylhexylsulfamoyl)propanoic acid
CID 115325022
N-(5-methylhexyl)ethanesulfonamide
CID 79002950
1-amino-1-sulfanylidenebutane-2-sulfonic acid
CID 151185934
N-(5-methylhexyl)methanesulfonamide
CID 58970685
2-carbamothioyl-3-methyl-N-(7-methyloctyl)butanamide
CID 107815236
2-[2-(2-methoxyphenyl)ethylsulfamoyl]butanethioamide
CID 106261341
2-[(1-ethylcyclopentyl)methylsulfamoyl]butanethioamide
CID 114125521
16-methylheptadecane-1-sulfonic acid
CID 19380804
2-carbamothioyl-2-ethyl-N-(5-methylhexyl)butanamide
CID 115325676

Frequently Asked Questions

What is the IUPAC name of 2-(7-methyloctylsulfamoyl)butanethioamide?
The IUPAC name of 2-(7-methyloctylsulfamoyl)butanethioamide (CID 107815257) is 2-(7-methyloctylsulfamoyl)butanethioamide.
What is the SMILES notation for 2-(7-methyloctylsulfamoyl)butanethioamide?
The canonical SMILES for 2-(7-methyloctylsulfamoyl)butanethioamide is CCC(C(N)=S)S(=O)(=O)NCCCCCCC(C)C.
What is the InChIKey of 2-(7-methyloctylsulfamoyl)butanethioamide?
The InChIKey is KSGMOBYFDYFZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2S2/c1-4-12(13(14)18)19(16,17)15-10-8-6-5-7-9-11(2)3/h11-12,15H,4-10H2,1-3H3,(H2,14,18).
What are the key properties of 2-(7-methyloctylsulfamoyl)butanethioamide?
2-(7-methyloctylsulfamoyl)butanethioamide has a molecular weight of 308.51 g/mol, XLogP of 2.58, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methyloctylsulfamoyl)butanethioamide is sourced from PubChem (CID 107815257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).