3-[(4-propylphenyl)sulfonylamino]butanethioamide

C13H20N2O2S2 — CID 62093347

IUPAC3-[(4-propylphenyl)sulfonylamino]butanethioamide
SMILESCCCc1ccc(S(=O)(=O)NC(C)CC(N)=S)cc1
InChIInChI=1S/C13H20N2O2S2/c1-3-4-11-5-7-12(8-6-11)19(16,17)15-10(2)9-13(14)18/h5-8,10,15H,3-4,9H2,1-2H3,(H2,14,18)
InChIKeyDKYCXYARLXYERV-UHFFFAOYSA-N
MW300.45 g/mol
LogP1.98
Rot. Bonds7

About 3-[(4-propylphenyl)sulfonylamino]butanethioamide

3-[(4-propylphenyl)sulfonylamino]butanethioamide (PubChem CID 62093347) has the molecular formula C13H20N2O2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 3-[(4-propylphenyl)sulfonylamino]butanethioamide.

Molecular Properties

Compound Name3-[(4-propylphenyl)sulfonylamino]butanethioamide
PubChem CID62093347
Molecular FormulaC13H20N2O2S2
Molecular Weight300.45 g/mol
Exact Mass300.10
IUPAC Name3-[(4-propylphenyl)sulfonylamino]butanethioamide
SMILESCCCc1ccc(S(=O)(=O)NC(C)CC(N)=S)cc1
InChIInChI=1S/C13H20N2O2S2/c1-3-4-11-5-7-12(8-6-11)19(16,17)15-10(2)9-13(14)18/h5-8,10,15H,3-4,9H2,1-2H3,(H2,14,18)
InChIKeyDKYCXYARLXYERV-UHFFFAOYSA-N
XLogP1.98
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 51.98
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

2-[(4-propylphenyl)sulfonylamino]ethanethioamide
CID 61127492
4-(2-aminoethyl)-N-butan-2-ylbenzenesulfonamide
CID 16643225
N-(1-hydroxy-4-methylpentan-2-yl)-4-propylbenzenesulfonamide
CID 61246381
N-[(1S)-1-phenylethyl]-4-propylbenzenesulfonamide
CID 2559624
2-[4-(3-methylpentan-2-ylsulfamoyl)phenyl]ethanethioamide
CID 79186045
N-(2-hydroxypropyl)-4-propylbenzenesulfonamide
CID 3391675
(2S)-3-fluoro-2-[(4-propylphenyl)sulfonylamino]propanoic acid
CID 167947824
3-[(5-ethylthiophen-2-yl)sulfonylamino]butanethioamide
CID 62093885
N-iodo-4-propylbenzenesulfonamide
CID 143564822
4-ethyl-N-pentan-2-ylbenzenesulfonamide
CID 19681870
4-fluoro-N-[1-(4-propylphenyl)ethyl]benzenesulfonamide
CID 22204665
4-(ethylaminomethyl)-N-hexan-2-ylbenzenesulfonamide
CID 62199697

Frequently Asked Questions

What is the IUPAC name of 3-[(4-propylphenyl)sulfonylamino]butanethioamide?
The IUPAC name of 3-[(4-propylphenyl)sulfonylamino]butanethioamide (CID 62093347) is 3-[(4-propylphenyl)sulfonylamino]butanethioamide.
What is the SMILES notation for 3-[(4-propylphenyl)sulfonylamino]butanethioamide?
The canonical SMILES for 3-[(4-propylphenyl)sulfonylamino]butanethioamide is CCCc1ccc(S(=O)(=O)NC(C)CC(N)=S)cc1.
What is the InChIKey of 3-[(4-propylphenyl)sulfonylamino]butanethioamide?
The InChIKey is DKYCXYARLXYERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S2/c1-3-4-11-5-7-12(8-6-11)19(16,17)15-10(2)9-13(14)18/h5-8,10,15H,3-4,9H2,1-2H3,(H2,14,18).
What are the key properties of 3-[(4-propylphenyl)sulfonylamino]butanethioamide?
3-[(4-propylphenyl)sulfonylamino]butanethioamide has a molecular weight of 300.45 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-propylphenyl)sulfonylamino]butanethioamide is sourced from PubChem (CID 62093347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).