N-(furan-2-ylmethyl)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzamide

C20H17N3O4S — CID 6211874

IUPACN-(furan-2-ylmethyl)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzamide
SMILESO=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1C(=O)NCc1ccco1
InChIInChI=1S/C20H17N3O4S/c24-18(10-9-14-5-3-11-26-14)23-20(28)22-17-8-2-1-7-16(17)19(25)21-13-15-6-4-12-27-15/h1-12H,13H2,(H,21,25)(H2,22,23,24,28)/b10-9+
InChIKeyORWNNEVSHBDDCR-MDZDMXLPSA-N
MW395.44 g/mol
LogP3.33
Rot. Bonds6

About N-(furan-2-ylmethyl)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzamide

N-(furan-2-ylmethyl)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzamide (PubChem CID 6211874) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzamide
PubChem CID6211874
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC NameN-(furan-2-ylmethyl)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzamide
SMILESO=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1C(=O)NCc1ccco1
InChIInChI=1S/C20H17N3O4S/c24-18(10-9-14-5-3-11-26-14)23-20(28)22-17-8-2-1-7-16(17)19(25)21-13-15-6-4-12-27-15/h1-12H,13H2,(H,21,25)(H2,22,23,24,28)/b10-9+
InChIKeyORWNNEVSHBDDCR-MDZDMXLPSA-N
XLogP3.33
TPSA96.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(furan-2-ylmethyl)-2-[[(Z)-3-(furan-2-yl)-2-phenylprop-2-enoyl]amino]benzamide
CID 2111571
N-(furan-2-ylmethyl)-2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide
CID 26163918
N-(furan-2-ylmethyl)-2-[3-(4-methylphenyl)prop-2-enoylamino]benzamide
CID 5115759
N-(furan-2-ylmethyl)-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide
CID 6234508
N,N'-bis[2-(furan-2-ylmethylcarbamoyl)phenyl]hexanediamide
CID 4938791
N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 4938606
2-[(2-bromoacetyl)amino]-N-(furan-2-ylmethyl)benzamide
CID 112547104
2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-N-(furan-2-ylmethyl)benzamide
CID 24563043
N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide
CID 4938587
3-(furan-2-yl)-N-[[4-[4-[3-(furan-2-yl)prop-2-enoylcarbamothioylamino]phenyl]phenyl]carbamothioyl]prop-2-enamide
CID 3789012
(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
(E)-3-(furan-2-yl)-N-[(2-hydroxy-4,5-dimethylphenyl)carbamothioyl]prop-2-enamide
CID 884035

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzamide (CID 6211874) is N-(furan-2-ylmethyl)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzamide is O=C(/C=C/c1ccco1)NC(=S)Nc1ccccc1C(=O)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzamide?
The InChIKey is ORWNNEVSHBDDCR-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H17N3O4S/c24-18(10-9-14-5-3-11-26-14)23-20(28)22-17-8-2-1-7-16(17)19(25)21-13-15-6-4-12-27-15/h1-12H,13H2,(H,21,25)(H2,22,23,24,28)/b10-9+.
What are the key properties of N-(furan-2-ylmethyl)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzamide?
N-(furan-2-ylmethyl)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzamide has a molecular weight of 395.44 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzamide is sourced from PubChem (CID 6211874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).