2-(furan-2-ylmethylidene)-N,N'-bis(phenylcarbamothioyl)propanediamide

C22H18N4O3S2 — CID 2318874

IUPAC2-(furan-2-ylmethylidene)-N,N'-bis(phenylcarbamothioyl)propanediamide
SMILESO=C(NC(=S)Nc1ccccc1)C(=Cc1ccco1)C(=O)NC(=S)Nc1ccccc1
InChIInChI=1S/C22H18N4O3S2/c27-19(25-21(30)23-15-8-3-1-4-9-15)18(14-17-12-7-13-29-17)20(28)26-22(31)24-16-10-5-2-6-11-16/h1-14H,(H2,23,25,27,30)(H2,24,26,28,31)
InChIKeyTTZCLBCQUNJKOG-UHFFFAOYSA-N
MW450.55 g/mol
LogP3.69
Rot. Bonds5

About 2-(furan-2-ylmethylidene)-N,N'-bis(phenylcarbamothioyl)propanediamide

2-(furan-2-ylmethylidene)-N,N'-bis(phenylcarbamothioyl)propanediamide (PubChem CID 2318874) has the molecular formula C22H18N4O3S2 and a molecular weight of 450.55 g/mol. Its IUPAC name is 2-(furan-2-ylmethylidene)-N,N'-bis(phenylcarbamothioyl)propanediamide.

Molecular Properties

Compound Name2-(furan-2-ylmethylidene)-N,N'-bis(phenylcarbamothioyl)propanediamide
PubChem CID2318874
Molecular FormulaC22H18N4O3S2
Molecular Weight450.55 g/mol
Exact Mass450.08
IUPAC Name2-(furan-2-ylmethylidene)-N,N'-bis(phenylcarbamothioyl)propanediamide
SMILESO=C(NC(=S)Nc1ccccc1)C(=Cc1ccco1)C(=O)NC(=S)Nc1ccccc1
InChIInChI=1S/C22H18N4O3S2/c27-19(25-21(30)23-15-8-3-1-4-9-15)18(14-17-12-7-13-29-17)20(28)26-22(31)24-16-10-5-2-6-11-16/h1-14H,(H2,23,25,27,30)(H2,24,26,28,31)
InChIKeyTTZCLBCQUNJKOG-UHFFFAOYSA-N
XLogP3.69
TPSA95.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(furan-2-yl)-N-[[4-[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide
CID 25250780
3-(furan-2-yl)-N-[[4-[4-[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide
CID 3789012
3-(furan-2-yl)-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]prop-2-enamide
CID 5181707
(E)-3-(furan-2-yl)-N-[(phenylcarbamoylamino)carbamothioyl]prop-2-enamide
CID 6134574
3-(furan-2-yl)-N-phenylprop-2-enamide
CID 578025
N-[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 1343643
N-[(E)-3-anilino-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2-iodobenzamide
CID 46498625
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 3718285
(Z)-2-carbamothioyl-3-(furan-2-yl)prop-2-enamide
CID 946135
(E)-N-(3,4-dichlorophenyl)-3-(furan-2-yl)-2-phenylprop-2-enamide
CID 21372266
3-(furan-2-yl)-2-phenylprop-2-enamide
CID 1281215
N-[1-(furan-2-yl)-3-(4-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 828229

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-ylmethylidene)-N,N'-bis(phenylcarbamothioyl)propanediamide?
The IUPAC name of 2-(furan-2-ylmethylidene)-N,N'-bis(phenylcarbamothioyl)propanediamide (CID 2318874) is 2-(furan-2-ylmethylidene)-N,N'-bis(phenylcarbamothioyl)propanediamide.
What is the SMILES notation for 2-(furan-2-ylmethylidene)-N,N'-bis(phenylcarbamothioyl)propanediamide?
The canonical SMILES for 2-(furan-2-ylmethylidene)-N,N'-bis(phenylcarbamothioyl)propanediamide is O=C(NC(=S)Nc1ccccc1)C(=Cc1ccco1)C(=O)NC(=S)Nc1ccccc1.
What is the InChIKey of 2-(furan-2-ylmethylidene)-N,N'-bis(phenylcarbamothioyl)propanediamide?
The InChIKey is TTZCLBCQUNJKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S2/c27-19(25-21(30)23-15-8-3-1-4-9-15)18(14-17-12-7-13-29-17)20(28)26-22(31)24-16-10-5-2-6-11-16/h1-14H,(H2,23,25,27,30)(H2,24,26,28,31).
What are the key properties of 2-(furan-2-ylmethylidene)-N,N'-bis(phenylcarbamothioyl)propanediamide?
2-(furan-2-ylmethylidene)-N,N'-bis(phenylcarbamothioyl)propanediamide has a molecular weight of 450.55 g/mol, XLogP of 3.69, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-ylmethylidene)-N,N'-bis(phenylcarbamothioyl)propanediamide is sourced from PubChem (CID 2318874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).