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

C20H22N4O4S — CID 43877465

IUPACN-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-2-(2-methylphenyl)acetamide
SMILESCc1ccccc1CC(=O)NC(=S)NNC(=O)C1CC(=O)N(Cc2ccco2)C1
InChIInChI=1S/C20H22N4O4S/c1-13-5-2-3-6-14(13)9-17(25)21-20(29)23-22-19(27)15-10-18(26)24(11-15)12-16-7-4-8-28-16/h2-8,15H,9-12H2,1H3,(H,22,27)(H2,21,23,25,29)
InChIKeyRJHDOOUIZFDOPC-UHFFFAOYSA-N
MW414.49 g/mol
LogP1.20
Rot. Bonds5

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

N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-2-(2-methylphenyl)acetamide (PubChem CID 43877465) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-2-(2-methylphenyl)acetamide.

Molecular Properties

Compound NameN-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-2-(2-methylphenyl)acetamide
PubChem CID43877465
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC NameN-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-2-(2-methylphenyl)acetamide
SMILESCc1ccccc1CC(=O)NC(=S)NNC(=O)C1CC(=O)N(Cc2ccco2)C1
InChIInChI=1S/C20H22N4O4S/c1-13-5-2-3-6-14(13)9-17(25)21-20(29)23-22-19(27)15-10-18(26)24(11-15)12-16-7-4-8-28-16/h2-8,15H,9-12H2,1H3,(H,22,27)(H2,21,23,25,29)
InChIKeyRJHDOOUIZFDOPC-UHFFFAOYSA-N
XLogP1.20
TPSA103.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]propanamide
CID 17232783
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]furan-2-carboxamide
CID 17232788
2-ethoxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide
CID 17232825
2-(2-ethoxyethoxy)-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide
CID 17232875
2-butoxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide
CID 17232832
1-(furan-2-ylmethyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 47099759
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]-4-(3-methylbutoxy)benzamide
CID 17232838
1-(furan-2-ylmethyl)-5-oxo-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 51237853
1-(furan-2-ylmethyl)-N'-heptanoyl-5-oxopyrrolidine-3-carbohydrazide
CID 54789420
3-butan-2-yloxy-N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]benzamide
CID 17232883

Frequently Asked Questions

What is the IUPAC name of N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-2-(2-methylphenyl)acetamide?
The IUPAC name of N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-2-(2-methylphenyl)acetamide (CID 43877465) is N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-2-(2-methylphenyl)acetamide.
What is the SMILES notation for N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-2-(2-methylphenyl)acetamide?
The canonical SMILES for N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-2-(2-methylphenyl)acetamide is Cc1ccccc1CC(=O)NC(=S)NNC(=O)C1CC(=O)N(Cc2ccco2)C1.
What is the InChIKey of N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-2-(2-methylphenyl)acetamide?
The InChIKey is RJHDOOUIZFDOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-13-5-2-3-6-14(13)9-17(25)21-20(29)23-22-19(27)15-10-18(26)24(11-15)12-16-7-4-8-28-16/h2-8,15H,9-12H2,1H3,(H,22,27)(H2,21,23,25,29).
What are the key properties of N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-2-(2-methylphenyl)acetamide?
N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-2-(2-methylphenyl)acetamide has a molecular weight of 414.49 g/mol, XLogP of 1.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamothioyl]-2-(2-methylphenyl)acetamide is sourced from PubChem (CID 43877465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).