3-[(2,5-dichlorophenyl)sulfonyl-methylamino]propanethioamide

C10H12Cl2N2O2S2 — CID 43344046

IUPAC3-[(2,5-dichlorophenyl)sulfonyl-methylamino]propanethioamide
SMILESCN(CCC(N)=S)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C10H12Cl2N2O2S2/c1-14(5-4-10(13)17)18(15,16)9-6-7(11)2-3-8(9)12/h2-3,6H,4-5H2,1H3,(H2,13,17)
InChIKeyJZWZEADPFYVLDI-UHFFFAOYSA-N
MW327.26 g/mol
LogP2.29
Rot. Bonds5

About 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]propanethioamide

3-[(2,5-dichlorophenyl)sulfonyl-methylamino]propanethioamide (PubChem CID 43344046) has the molecular formula C10H12Cl2N2O2S2 and a molecular weight of 327.26 g/mol. Its IUPAC name is 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]propanethioamide.

Molecular Properties

Compound Name3-[(2,5-dichlorophenyl)sulfonyl-methylamino]propanethioamide
PubChem CID43344046
Molecular FormulaC10H12Cl2N2O2S2
Molecular Weight327.26 g/mol
Exact Mass325.97
IUPAC Name3-[(2,5-dichlorophenyl)sulfonyl-methylamino]propanethioamide
SMILESCN(CCC(N)=S)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C10H12Cl2N2O2S2/c1-14(5-4-10(13)17)18(15,16)9-6-7(11)2-3-8(9)12/h2-3,6H,4-5H2,1H3,(H2,13,17)
InChIKeyJZWZEADPFYVLDI-UHFFFAOYSA-N
XLogP2.29
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.26
LogP ≤ 52.29
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

4-[(2,5-dichlorophenyl)sulfonyl-methylamino]butanoic acid
CID 43235943
3-[(2,5-dibromophenyl)sulfonyl-methylamino]propanethioamide
CID 43120155
N-[2-(2-bromoethoxy)ethyl]-2,5-dichloro-N-methylbenzenesulfonamide
CID 114242902
3-[(2-chloro-5-fluorophenyl)sulfonyl-propan-2-ylamino]propanethioamide
CID 105400146
4-[(2,5-dichlorophenyl)sulfonylamino]butanethioamide
CID 62668104
methyl 3-[(5-amino-2-chlorophenyl)sulfonyl-methylamino]propanoate
CID 54997716
2-[(2,5-dichlorophenyl)sulfonylamino]ethanethioamide
CID 61127500
2,5-dichloro-N-[(3,4-difluorophenyl)methyl]-N-methylbenzenesulfonamide
CID 24679062
3-[(2-chlorophenyl)sulfonyl-ethylamino]propanethioamide
CID 54992834
N-(2-aminoethyl)-4-chloro-2-fluoro-N-methylbenzenesulfonamide
CID 62686438
3-[(3,4-dichlorophenyl)methyl-methylamino]propanethioamide
CID 29009744
N-cyclopentyl-2-[(2,5-dichlorophenyl)sulfonyl-methylamino]acetamide
CID 1315364

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]propanethioamide?
The IUPAC name of 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]propanethioamide (CID 43344046) is 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]propanethioamide.
What is the SMILES notation for 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]propanethioamide?
The canonical SMILES for 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]propanethioamide is CN(CCC(N)=S)S(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]propanethioamide?
The InChIKey is JZWZEADPFYVLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2N2O2S2/c1-14(5-4-10(13)17)18(15,16)9-6-7(11)2-3-8(9)12/h2-3,6H,4-5H2,1H3,(H2,13,17).
What are the key properties of 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]propanethioamide?
3-[(2,5-dichlorophenyl)sulfonyl-methylamino]propanethioamide has a molecular weight of 327.26 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dichlorophenyl)sulfonyl-methylamino]propanethioamide is sourced from PubChem (CID 43344046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).