2-methyl-3-(naphthalen-1-ylsulfonylamino)propanethioamide

C14H16N2O2S2 — CID 114795498

IUPAC2-methyl-3-(naphthalen-1-ylsulfonylamino)propanethioamide
SMILESCC(CNS(=O)(=O)c1cccc2ccccc12)C(N)=S
InChIInChI=1S/C14H16N2O2S2/c1-10(14(15)19)9-16-20(17,18)13-8-4-6-11-5-2-3-7-12(11)13/h2-8,10,16H,9H2,1H3,(H2,15,19)
InChIKeyWJAJKIZAEMMDEK-UHFFFAOYSA-N
MW308.43 g/mol
LogP2.04
Rot. Bonds5

About 2-methyl-3-(naphthalen-1-ylsulfonylamino)propanethioamide

2-methyl-3-(naphthalen-1-ylsulfonylamino)propanethioamide (PubChem CID 114795498) has the molecular formula C14H16N2O2S2 and a molecular weight of 308.43 g/mol. Its IUPAC name is 2-methyl-3-(naphthalen-1-ylsulfonylamino)propanethioamide.

Molecular Properties

Compound Name2-methyl-3-(naphthalen-1-ylsulfonylamino)propanethioamide
PubChem CID114795498
Molecular FormulaC14H16N2O2S2
Molecular Weight308.43 g/mol
Exact Mass308.07
IUPAC Name2-methyl-3-(naphthalen-1-ylsulfonylamino)propanethioamide
SMILESCC(CNS(=O)(=O)c1cccc2ccccc12)C(N)=S
InChIInChI=1S/C14H16N2O2S2/c1-10(14(15)19)9-16-20(17,18)13-8-4-6-11-5-2-3-7-12(11)13/h2-8,10,16H,9H2,1H3,(H2,15,19)
InChIKeyWJAJKIZAEMMDEK-UHFFFAOYSA-N
XLogP2.04
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(isoquinolin-5-ylsulfonylamino)-2-methylpropanethioamide
CID 62667668
2-methyl-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide
CID 62668032
N-(4-hydroxy-2-methylbutyl)naphthalene-1-sulfonamide
CID 115755317
3-[(2,4-difluorophenyl)sulfonylamino]-2-methylpropanethioamide
CID 62665959
N-(3-methylbutyl)naphthalene-1-sulfonamide
CID 115684014
N-(2-amino-2-methylpropyl)naphthalene-1-sulfonamide
CID 84591300
N-(methylaminomethyl)naphthalene-1-sulfonamide
CID 173069898
N-(2-cyclopropyl-2-hydroxyethyl)naphthalene-1-sulfonamide
CID 84589990
N-(3-chlorobutyl)naphthalene-1-sulfonamide
CID 114795632
N-(4-methylpentyl)naphthalene-1-sulfonamide
CID 114795811
N-(2-chloro-3-methoxypropyl)naphthalene-1-sulfonamide
CID 114795627
N-(2-bromo-3-methoxypropyl)naphthalene-1-sulfonamide
CID 114795672

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(naphthalen-1-ylsulfonylamino)propanethioamide?
The IUPAC name of 2-methyl-3-(naphthalen-1-ylsulfonylamino)propanethioamide (CID 114795498) is 2-methyl-3-(naphthalen-1-ylsulfonylamino)propanethioamide.
What is the SMILES notation for 2-methyl-3-(naphthalen-1-ylsulfonylamino)propanethioamide?
The canonical SMILES for 2-methyl-3-(naphthalen-1-ylsulfonylamino)propanethioamide is CC(CNS(=O)(=O)c1cccc2ccccc12)C(N)=S.
What is the InChIKey of 2-methyl-3-(naphthalen-1-ylsulfonylamino)propanethioamide?
The InChIKey is WJAJKIZAEMMDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2S2/c1-10(14(15)19)9-16-20(17,18)13-8-4-6-11-5-2-3-7-12(11)13/h2-8,10,16H,9H2,1H3,(H2,15,19).
What are the key properties of 2-methyl-3-(naphthalen-1-ylsulfonylamino)propanethioamide?
2-methyl-3-(naphthalen-1-ylsulfonylamino)propanethioamide has a molecular weight of 308.43 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(naphthalen-1-ylsulfonylamino)propanethioamide is sourced from PubChem (CID 114795498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).