N-[[3-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide

C21H19N3O4S — CID 17200115

IUPACN-[[3-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(=S)Nc1cccc(C(=O)NCc2ccco2)c1
InChIInChI=1S/C21H19N3O4S/c1-27-18-10-3-2-9-17(18)20(26)24-21(29)23-15-7-4-6-14(12-15)19(25)22-13-16-8-5-11-28-16/h2-12H,13H2,1H3,(H,22,25)(H2,23,24,26,29)
InChIKeyRSPPYQANHAHACI-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.35
Rot. Bonds6

About N-[[3-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide

N-[[3-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide (PubChem CID 17200115) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is N-[[3-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[[3-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide
PubChem CID17200115
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC NameN-[[3-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(=S)Nc1cccc(C(=O)NCc2ccco2)c1
InChIInChI=1S/C21H19N3O4S/c1-27-18-10-3-2-9-17(18)20(26)24-21(29)23-15-7-4-6-14(12-15)19(25)22-13-16-8-5-11-28-16/h2-12H,13H2,1H3,(H,22,25)(H2,23,24,26,29)
InChIKeyRSPPYQANHAHACI-UHFFFAOYSA-N
XLogP3.35
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]carbamothioylamino]-N-(furan-2-ylmethyl)benzamide
CID 17200109
N-(furan-2-ylmethyl)-3-[[2-(2-methoxyanilino)acetyl]amino]benzamide
CID 54817531
N-(furan-2-ylmethyl)-3-[(4-propan-2-ylbenzoyl)carbamothioylamino]benzamide
CID 17200195
N-benzyl-3-(furan-2-ylmethylcarbamothioylamino)benzamide
CID 2211304
N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide
CID 28638591
N-[[3-(benzylcarbamoyl)phenyl]carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 28639081
2-(2-ethoxyethoxy)-N-[3-(furan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 17200047
ethyl 4-[[3-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioylamino]-4-oxobutanoate
CID 17200121
N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-methylbenzamide
CID 28638553
N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide
CID 4938587
N-(furan-2-ylmethyl)-3-[[2-(3-methoxyanilino)-2-oxoethyl]amino]benzamide
CID 54834809
N-(furan-2-ylmethyl)-3-[[2-(4-methoxyphenyl)acetyl]amino]benzamide
CID 17199915

Frequently Asked Questions

What is the IUPAC name of N-[[3-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide?
The IUPAC name of N-[[3-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide (CID 17200115) is N-[[3-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide.
What is the SMILES notation for N-[[3-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide?
The canonical SMILES for N-[[3-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide is COc1ccccc1C(=O)NC(=S)Nc1cccc(C(=O)NCc2ccco2)c1.
What is the InChIKey of N-[[3-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide?
The InChIKey is RSPPYQANHAHACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-27-18-10-3-2-9-17(18)20(26)24-21(29)23-15-7-4-6-14(12-15)19(25)22-13-16-8-5-11-28-16/h2-12H,13H2,1H3,(H,22,25)(H2,23,24,26,29).
What are the key properties of N-[[3-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide?
N-[[3-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide has a molecular weight of 409.47 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide is sourced from PubChem (CID 17200115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).