N-[1-(5-oxo-2-sulfanylideneimidazolidin-4-yl)octan-3-ylideneamino]pyridine-4-carboxamide

C17H23N5O2S — CID 4208994

IUPACN-[1-(5-oxo-2-sulfanylideneimidazolidin-4-yl)octan-3-ylideneamino]pyridine-4-carboxamide
SMILESCCCCCC(CCC1NC(=S)NC1=O)=NNC(=O)c1ccncc1
InChIInChI=1S/C17H23N5O2S/c1-2-3-4-5-13(6-7-14-16(24)20-17(25)19-14)21-22-15(23)12-8-10-18-11-9-12/h8-11,14H,2-7H2,1H3,(H,22,23)(H2,19,20,24,25)
InChIKeyQLRTWKYSVLIUCU-UHFFFAOYSA-N
MW361.47 g/mol
LogP1.90
Rot. Bonds9

About N-[1-(5-oxo-2-sulfanylideneimidazolidin-4-yl)octan-3-ylideneamino]pyridine-4-carboxamide

N-[1-(5-oxo-2-sulfanylideneimidazolidin-4-yl)octan-3-ylideneamino]pyridine-4-carboxamide (PubChem CID 4208994) has the molecular formula C17H23N5O2S and a molecular weight of 361.47 g/mol. Its IUPAC name is N-[1-(5-oxo-2-sulfanylideneimidazolidin-4-yl)octan-3-ylideneamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(5-oxo-2-sulfanylideneimidazolidin-4-yl)octan-3-ylideneamino]pyridine-4-carboxamide
PubChem CID4208994
Molecular FormulaC17H23N5O2S
Molecular Weight361.47 g/mol
Exact Mass361.16
IUPAC NameN-[1-(5-oxo-2-sulfanylideneimidazolidin-4-yl)octan-3-ylideneamino]pyridine-4-carboxamide
SMILESCCCCCC(CCC1NC(=S)NC1=O)=NNC(=O)c1ccncc1
InChIInChI=1S/C17H23N5O2S/c1-2-3-4-5-13(6-7-14-16(24)20-17(25)19-14)21-22-15(23)12-8-10-18-11-9-12/h8-11,14H,2-7H2,1H3,(H,22,23)(H2,19,20,24,25)
InChIKeyQLRTWKYSVLIUCU-UHFFFAOYSA-N
XLogP1.90
TPSA95.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-oxo-2-sulfanylideneimidazolidin-4-yl)octan-3-ylideneamino]pyridine-4-carboxamide?
The IUPAC name of N-[1-(5-oxo-2-sulfanylideneimidazolidin-4-yl)octan-3-ylideneamino]pyridine-4-carboxamide (CID 4208994) is N-[1-(5-oxo-2-sulfanylideneimidazolidin-4-yl)octan-3-ylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for N-[1-(5-oxo-2-sulfanylideneimidazolidin-4-yl)octan-3-ylideneamino]pyridine-4-carboxamide?
The canonical SMILES for N-[1-(5-oxo-2-sulfanylideneimidazolidin-4-yl)octan-3-ylideneamino]pyridine-4-carboxamide is CCCCCC(CCC1NC(=S)NC1=O)=NNC(=O)c1ccncc1.
What is the InChIKey of N-[1-(5-oxo-2-sulfanylideneimidazolidin-4-yl)octan-3-ylideneamino]pyridine-4-carboxamide?
The InChIKey is QLRTWKYSVLIUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O2S/c1-2-3-4-5-13(6-7-14-16(24)20-17(25)19-14)21-22-15(23)12-8-10-18-11-9-12/h8-11,14H,2-7H2,1H3,(H,22,23)(H2,19,20,24,25).
What are the key properties of N-[1-(5-oxo-2-sulfanylideneimidazolidin-4-yl)octan-3-ylideneamino]pyridine-4-carboxamide?
N-[1-(5-oxo-2-sulfanylideneimidazolidin-4-yl)octan-3-ylideneamino]pyridine-4-carboxamide has a molecular weight of 361.47 g/mol, XLogP of 1.90, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-oxo-2-sulfanylideneimidazolidin-4-yl)octan-3-ylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 4208994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).