N-[3-[(4-phenyl-1,3-thiazolidin-2-ylidene)amino]propyl]methanesulfonamide

C13H19N3O2S2 — CID 136784814

IUPACN-[3-[(4-phenyl-1,3-thiazolidin-2-ylidene)amino]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCC/N=C1/NC(c2ccccc2)CS1
InChIInChI=1S/C13H19N3O2S2/c1-20(17,18)15-9-5-8-14-13-16-12(10-19-13)11-6-3-2-4-7-11/h2-4,6-7,12,15H,5,8-10H2,1H3,(H,14,16)
InChIKeyKKKYLFSZVQKSHH-UHFFFAOYSA-N
MW313.45 g/mol
LogP1.36
Rot. Bonds6

About N-[3-[(4-phenyl-1,3-thiazolidin-2-ylidene)amino]propyl]methanesulfonamide

N-[3-[(4-phenyl-1,3-thiazolidin-2-ylidene)amino]propyl]methanesulfonamide (PubChem CID 136784814) has the molecular formula C13H19N3O2S2 and a molecular weight of 313.45 g/mol. Its IUPAC name is N-[3-[(4-phenyl-1,3-thiazolidin-2-ylidene)amino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(4-phenyl-1,3-thiazolidin-2-ylidene)amino]propyl]methanesulfonamide
PubChem CID136784814
Molecular FormulaC13H19N3O2S2
Molecular Weight313.45 g/mol
Exact Mass313.09
IUPAC NameN-[3-[(4-phenyl-1,3-thiazolidin-2-ylidene)amino]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCC/N=C1/NC(c2ccccc2)CS1
InChIInChI=1S/C13H19N3O2S2/c1-20(17,18)15-9-5-8-14-13-16-12(10-19-13)11-6-3-2-4-7-11/h2-4,6-7,12,15H,5,8-10H2,1H3,(H,14,16)
InChIKeyKKKYLFSZVQKSHH-UHFFFAOYSA-N
XLogP1.36
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-phenyl-1,3-thiazolidin-2-ylidene)amino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[(4-phenyl-1,3-thiazolidin-2-ylidene)amino]propyl]methanesulfonamide (CID 136784814) is N-[3-[(4-phenyl-1,3-thiazolidin-2-ylidene)amino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(4-phenyl-1,3-thiazolidin-2-ylidene)amino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[(4-phenyl-1,3-thiazolidin-2-ylidene)amino]propyl]methanesulfonamide is CS(=O)(=O)NCCC/N=C1/NC(c2ccccc2)CS1.
What is the InChIKey of N-[3-[(4-phenyl-1,3-thiazolidin-2-ylidene)amino]propyl]methanesulfonamide?
The InChIKey is KKKYLFSZVQKSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S2/c1-20(17,18)15-9-5-8-14-13-16-12(10-19-13)11-6-3-2-4-7-11/h2-4,6-7,12,15H,5,8-10H2,1H3,(H,14,16).
What are the key properties of N-[3-[(4-phenyl-1,3-thiazolidin-2-ylidene)amino]propyl]methanesulfonamide?
N-[3-[(4-phenyl-1,3-thiazolidin-2-ylidene)amino]propyl]methanesulfonamide has a molecular weight of 313.45 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-phenyl-1,3-thiazolidin-2-ylidene)amino]propyl]methanesulfonamide is sourced from PubChem (CID 136784814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).