S-(sulfanylmethyl) 4-(pyridine-3-carbonylamino)butanethioate

C11H14N2O2S2 — CID 123417051

IUPACS-(sulfanylmethyl) 4-(pyridine-3-carbonylamino)butanethioate
SMILESO=C(CCCNC(=O)c1cccnc1)SCS
InChIInChI=1S/C11H14N2O2S2/c14-10(17-8-16)4-2-6-13-11(15)9-3-1-5-12-7-9/h1,3,5,7,16H,2,4,6,8H2,(H,13,15)
InChIKeySUYJQICHLRMFPF-UHFFFAOYSA-N
MW270.38 g/mol
LogP1.74
Rot. Bonds6

About S-(sulfanylmethyl) 4-(pyridine-3-carbonylamino)butanethioate

S-(sulfanylmethyl) 4-(pyridine-3-carbonylamino)butanethioate (PubChem CID 123417051) has the molecular formula C11H14N2O2S2 and a molecular weight of 270.38 g/mol. Its IUPAC name is S-(sulfanylmethyl) 4-(pyridine-3-carbonylamino)butanethioate.

Molecular Properties

Compound NameS-(sulfanylmethyl) 4-(pyridine-3-carbonylamino)butanethioate
PubChem CID123417051
Molecular FormulaC11H14N2O2S2
Molecular Weight270.38 g/mol
Exact Mass270.05
IUPAC NameS-(sulfanylmethyl) 4-(pyridine-3-carbonylamino)butanethioate
SMILESO=C(CCCNC(=O)c1cccnc1)SCS
InChIInChI=1S/C11H14N2O2S2/c14-10(17-8-16)4-2-6-13-11(15)9-3-1-5-12-7-9/h1,3,5,7,16H,2,4,6,8H2,(H,13,15)
InChIKeySUYJQICHLRMFPF-UHFFFAOYSA-N
XLogP1.74
TPSA59.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(pyridine-3-carbonylamino)butanoate
CID 4586549
N-(3-chloropropyl)pyridine-3-carboxamide
CID 17164667
N-(4-amino-4-hydroxyiminobutyl)pyridine-3-carboxamide
CID 76947453
N-(3-sulfanylpropyl)pyridine-3-carboxamide;1,3,5-trichloro-2-(2,4,6-trichlorophenyl)sulfanyloxysulfanylbenzene
CID 88649285
N-octadecylpyridine-3-carboxamide
CID 3547337
N-(5-iodopentyl)pyridine-3-carboxamide
CID 107322434
N-pent-4-ynylpyridine-3-carboxamide
CID 103709101
N-(4-pyridin-3-ylbutyl)pyridine-3-carboxamide
CID 110661295
N-[3-[(4-fluorobenzoyl)amino]propyl]pyridine-3-carboxamide
CID 2989240
N-[2-[(4-aminobenzoyl)amino]ethyl]pyridine-3-carboxamide
CID 108924536
N-(3-pyrrol-1-ylpropyl)pyridine-3-carboxamide
CID 90500651
N-[8-(pyridine-3-carbonylamino)octyl]pyridine-3-carboxamide;1,1,2,2-tetrafluoro-1,2-diiodoethane
CID 139199292

Frequently Asked Questions

What is the IUPAC name of S-(sulfanylmethyl) 4-(pyridine-3-carbonylamino)butanethioate?
The IUPAC name of S-(sulfanylmethyl) 4-(pyridine-3-carbonylamino)butanethioate (CID 123417051) is S-(sulfanylmethyl) 4-(pyridine-3-carbonylamino)butanethioate.
What is the SMILES notation for S-(sulfanylmethyl) 4-(pyridine-3-carbonylamino)butanethioate?
The canonical SMILES for S-(sulfanylmethyl) 4-(pyridine-3-carbonylamino)butanethioate is O=C(CCCNC(=O)c1cccnc1)SCS.
What is the InChIKey of S-(sulfanylmethyl) 4-(pyridine-3-carbonylamino)butanethioate?
The InChIKey is SUYJQICHLRMFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S2/c14-10(17-8-16)4-2-6-13-11(15)9-3-1-5-12-7-9/h1,3,5,7,16H,2,4,6,8H2,(H,13,15).
What are the key properties of S-(sulfanylmethyl) 4-(pyridine-3-carbonylamino)butanethioate?
S-(sulfanylmethyl) 4-(pyridine-3-carbonylamino)butanethioate has a molecular weight of 270.38 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(sulfanylmethyl) 4-(pyridine-3-carbonylamino)butanethioate is sourced from PubChem (CID 123417051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).