N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]furan-2-carboxamide

C16H16N4O5S — CID 17232788

IUPACN-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)NNC(=O)C1CC(=O)N(Cc2ccco2)C1)c1ccco1
InChIInChI=1S/C16H16N4O5S/c21-13-7-10(8-20(13)9-11-3-1-5-24-11)14(22)18-19-16(26)17-15(23)12-4-2-6-25-12/h1-6,10H,7-9H2,(H,18,22)(H2,17,19,23,26)
InChIKeyXWVNQYAUAQJOBU-UHFFFAOYSA-N
MW376.39 g/mol
LogP0.56
Rot. Bonds4

About N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]furan-2-carboxamide

N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]furan-2-carboxamide (PubChem CID 17232788) has the molecular formula C16H16N4O5S and a molecular weight of 376.39 g/mol. Its IUPAC name is N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]furan-2-carboxamide
PubChem CID17232788
Molecular FormulaC16H16N4O5S
Molecular Weight376.39 g/mol
Exact Mass376.08
IUPAC NameN-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)NNC(=O)C1CC(=O)N(Cc2ccco2)C1)c1ccco1
InChIInChI=1S/C16H16N4O5S/c21-13-7-10(8-20(13)9-11-3-1-5-24-11)14(22)18-19-16(26)17-15(23)12-4-2-6-25-12/h1-6,10H,7-9H2,(H,18,22)(H2,17,19,23,26)
InChIKeyXWVNQYAUAQJOBU-UHFFFAOYSA-N
XLogP0.56
TPSA116.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.39
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-(furan-2-carbonyl)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbohydrazide
CID 17232608
N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]acetamide
CID 17232816
N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]propanamide
CID 17232783
2-ethoxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide
CID 17232825
N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-2-(2-methylphenyl)acetamide
CID 43877465
2-butoxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide
CID 17232832
N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17232838
3-bromo-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17232871
3-butan-2-yloxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide
CID 17232883
2-(2-ethoxyethoxy)-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide
CID 17232875
1-(furan-2-ylmethyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 47099759
(E)-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17232886

Frequently Asked Questions

What is the IUPAC name of N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]furan-2-carboxamide?
The IUPAC name of N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]furan-2-carboxamide (CID 17232788) is N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]furan-2-carboxamide?
The canonical SMILES for N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]furan-2-carboxamide is O=C(NC(=S)NNC(=O)C1CC(=O)N(Cc2ccco2)C1)c1ccco1.
What is the InChIKey of N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]furan-2-carboxamide?
The InChIKey is XWVNQYAUAQJOBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O5S/c21-13-7-10(8-20(13)9-11-3-1-5-24-11)14(22)18-19-16(26)17-15(23)12-4-2-6-25-12/h1-6,10H,7-9H2,(H,18,22)(H2,17,19,23,26).
What are the key properties of N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]furan-2-carboxamide?
N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]furan-2-carboxamide has a molecular weight of 376.39 g/mol, XLogP of 0.56, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 17232788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).