3-[(2-chlorophenyl)sulfonyl-ethylamino]propanethioamide

C11H15ClN2O2S2 — CID 54992834

IUPAC3-[(2-chlorophenyl)sulfonyl-ethylamino]propanethioamide
SMILESCCN(CCC(N)=S)S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C11H15ClN2O2S2/c1-2-14(8-7-11(13)17)18(15,16)10-6-4-3-5-9(10)12/h3-6H,2,7-8H2,1H3,(H2,13,17)
InChIKeyACMKKDUCKIZJEU-UHFFFAOYSA-N
MW306.84 g/mol
LogP2.03
Rot. Bonds6

About 3-[(2-chlorophenyl)sulfonyl-ethylamino]propanethioamide

3-[(2-chlorophenyl)sulfonyl-ethylamino]propanethioamide (PubChem CID 54992834) has the molecular formula C11H15ClN2O2S2 and a molecular weight of 306.84 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)sulfonyl-ethylamino]propanethioamide.

Molecular Properties

Compound Name3-[(2-chlorophenyl)sulfonyl-ethylamino]propanethioamide
PubChem CID54992834
Molecular FormulaC11H15ClN2O2S2
Molecular Weight306.84 g/mol
Exact Mass306.03
IUPAC Name3-[(2-chlorophenyl)sulfonyl-ethylamino]propanethioamide
SMILESCCN(CCC(N)=S)S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C11H15ClN2O2S2/c1-2-14(8-7-11(13)17)18(15,16)10-6-4-3-5-9(10)12/h3-6H,2,7-8H2,1H3,(H2,13,17)
InChIKeyACMKKDUCKIZJEU-UHFFFAOYSA-N
XLogP2.03
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 52.03
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

2-chloro-N-ethyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 60957799
2-chloro-N-(2-chloroethyl)-N-propylbenzenesulfonamide
CID 63397021
3-[(3-bromophenyl)sulfonyl-ethylamino]propanethioamide
CID 54992881
3-[(2-bromophenyl)sulfonyl-ethylamino]-N'-hydroxypropanimidamide
CID 54992954
N-benzyl-2-chloro-N-propylbenzenesulfonamide
CID 134017133
N-(2-bromoethyl)-N-butyl-2-chlorobenzenesulfonamide
CID 80668725
2-chloro-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 60962314
1-N,1-N,2-N,2-N-tetraethylbenzene-1,2-disulfonamide
CID 3900555
2-amino-N-ethyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 60980494
3-[(2,5-dichlorophenyl)sulfonyl-methylamino]propanethioamide
CID 43344046
N-(2-aminoethyl)-N-ethyl-2-fluorobenzenesulfonamide;ethane
CID 91216358
3-[(4-bromo-2-chlorophenyl)sulfonyl-ethylamino]propanoic acid
CID 61009612

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)sulfonyl-ethylamino]propanethioamide?
The IUPAC name of 3-[(2-chlorophenyl)sulfonyl-ethylamino]propanethioamide (CID 54992834) is 3-[(2-chlorophenyl)sulfonyl-ethylamino]propanethioamide.
What is the SMILES notation for 3-[(2-chlorophenyl)sulfonyl-ethylamino]propanethioamide?
The canonical SMILES for 3-[(2-chlorophenyl)sulfonyl-ethylamino]propanethioamide is CCN(CCC(N)=S)S(=O)(=O)c1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorophenyl)sulfonyl-ethylamino]propanethioamide?
The InChIKey is ACMKKDUCKIZJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2S2/c1-2-14(8-7-11(13)17)18(15,16)10-6-4-3-5-9(10)12/h3-6H,2,7-8H2,1H3,(H2,13,17).
What are the key properties of 3-[(2-chlorophenyl)sulfonyl-ethylamino]propanethioamide?
3-[(2-chlorophenyl)sulfonyl-ethylamino]propanethioamide has a molecular weight of 306.84 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)sulfonyl-ethylamino]propanethioamide is sourced from PubChem (CID 54992834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).