N-[3-ethyl-5-[2-(ethylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide

C15H19N5O3S — CID 4034917

IUPACN-[3-ethyl-5-[2-(ethylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide
SMILESCCNC(=O)CC1C(=O)N(CC)C(=S)N1NC(=O)c1cccnc1
InChIInChI=1S/C15H19N5O3S/c1-3-17-12(21)8-11-14(23)19(4-2)15(24)20(11)18-13(22)10-6-5-7-16-9-10/h5-7,9,11H,3-4,8H2,1-2H3,(H,17,21)(H,18,22)
InChIKeyRGNDVAVSFOQRDN-UHFFFAOYSA-N
MW349.42 g/mol
LogP0.07
Rot. Bonds6

About N-[3-ethyl-5-[2-(ethylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide

N-[3-ethyl-5-[2-(ethylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide (PubChem CID 4034917) has the molecular formula C15H19N5O3S and a molecular weight of 349.42 g/mol. Its IUPAC name is N-[3-ethyl-5-[2-(ethylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-ethyl-5-[2-(ethylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide
PubChem CID4034917
Molecular FormulaC15H19N5O3S
Molecular Weight349.42 g/mol
Exact Mass349.12
IUPAC NameN-[3-ethyl-5-[2-(ethylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide
SMILESCCNC(=O)CC1C(=O)N(CC)C(=S)N1NC(=O)c1cccnc1
InChIInChI=1S/C15H19N5O3S/c1-3-17-12(21)8-11-14(23)19(4-2)15(24)20(11)18-13(22)10-6-5-7-16-9-10/h5-7,9,11H,3-4,8H2,1-2H3,(H,17,21)(H,18,22)
InChIKeyRGNDVAVSFOQRDN-UHFFFAOYSA-N
XLogP0.07
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-ethyl-5-[2-(ethylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[3-ethyl-5-[2-(ethylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide (CID 4034917) is N-[3-ethyl-5-[2-(ethylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-ethyl-5-[2-(ethylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-ethyl-5-[2-(ethylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide is CCNC(=O)CC1C(=O)N(CC)C(=S)N1NC(=O)c1cccnc1.
What is the InChIKey of N-[3-ethyl-5-[2-(ethylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is RGNDVAVSFOQRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O3S/c1-3-17-12(21)8-11-14(23)19(4-2)15(24)20(11)18-13(22)10-6-5-7-16-9-10/h5-7,9,11H,3-4,8H2,1-2H3,(H,17,21)(H,18,22).
What are the key properties of N-[3-ethyl-5-[2-(ethylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide?
N-[3-ethyl-5-[2-(ethylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 349.42 g/mol, XLogP of 0.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-ethyl-5-[2-(ethylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 4034917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).