N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-methylbenzamide

C21H19N3O3S — CID 28638553

IUPACN-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC(=S)Nc1ccc(C(=O)NCc2ccco2)cc1
InChIInChI=1S/C21H19N3O3S/c1-14-5-2-3-7-18(14)20(26)24-21(28)23-16-10-8-15(9-11-16)19(25)22-13-17-6-4-12-27-17/h2-12H,13H2,1H3,(H,22,25)(H2,23,24,26,28)
InChIKeyBIPWXFXNJKMTPT-UHFFFAOYSA-N
MW393.47 g/mol
LogP3.64
Rot. Bonds5

About N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-methylbenzamide

N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-methylbenzamide (PubChem CID 28638553) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-methylbenzamide
PubChem CID28638553
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC NameN-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)NC(=S)Nc1ccc(C(=O)NCc2ccco2)cc1
InChIInChI=1S/C21H19N3O3S/c1-14-5-2-3-7-18(14)20(26)24-21(28)23-16-10-8-15(9-11-16)19(25)22-13-17-6-4-12-27-17/h2-12H,13H2,1H3,(H,22,25)(H2,23,24,26,28)
InChIKeyBIPWXFXNJKMTPT-UHFFFAOYSA-N
XLogP3.64
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(furan-2-ylmethyl)-4-(phenylcarbamothioylamino)benzamide
CID 28638296
N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-pentoxybenzamide
CID 28638591
N-(furan-2-ylmethyl)-4-(propanoylcarbamothioylamino)benzamide
CID 28638533
N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 28638535
N-(furan-2-ylmethyl)-4-[(4-propoxybenzoyl)carbamothioylamino]benzamide
CID 28638586
4-(furan-2-ylmethylcarbamothioylamino)-N-methylbenzamide
CID 8628684
N-[[3-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 17200115
N-[4-(furan-2-ylmethylamino)phenyl]-2-methylbenzamide
CID 112981783
1-N-(furan-2-ylmethyl)-4-N-phenylbenzene-1,4-dicarboxamide
CID 109046573
5-bromo-N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-(3-methylbutoxy)benzamide
CID 43887005
N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 4938606
N-(furan-2-ylmethyl)-2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide
CID 26163918

Frequently Asked Questions

What is the IUPAC name of N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-methylbenzamide?
The IUPAC name of N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-methylbenzamide (CID 28638553) is N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-methylbenzamide.
What is the SMILES notation for N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-methylbenzamide?
The canonical SMILES for N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-methylbenzamide is Cc1ccccc1C(=O)NC(=S)Nc1ccc(C(=O)NCc2ccco2)cc1.
What is the InChIKey of N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-methylbenzamide?
The InChIKey is BIPWXFXNJKMTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c1-14-5-2-3-7-18(14)20(26)24-21(28)23-16-10-8-15(9-11-16)19(25)22-13-17-6-4-12-27-17/h2-12H,13H2,1H3,(H,22,25)(H2,23,24,26,28).
What are the key properties of N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-methylbenzamide?
N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-methylbenzamide has a molecular weight of 393.47 g/mol, XLogP of 3.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-methylbenzamide is sourced from PubChem (CID 28638553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).