N-(furan-2-ylmethyl)-2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide

C22H21N3O3S — CID 26163918

IUPACN-(furan-2-ylmethyl)-2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide
SMILESCc1ccccc1CC(=O)NC(=S)Nc1ccccc1C(=O)NCc1ccco1
InChIInChI=1S/C22H21N3O3S/c1-15-7-2-3-8-16(15)13-20(26)25-22(29)24-19-11-5-4-10-18(19)21(27)23-14-17-9-6-12-28-17/h2-12H,13-14H2,1H3,(H,23,27)(H2,24,25,26,29)
InChIKeyFOJXRRWZPPYZAR-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.57
Rot. Bonds6

About N-(furan-2-ylmethyl)-2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide

N-(furan-2-ylmethyl)-2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide (PubChem CID 26163918) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide
PubChem CID26163918
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC NameN-(furan-2-ylmethyl)-2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide
SMILESCc1ccccc1CC(=O)NC(=S)Nc1ccccc1C(=O)NCc1ccco1
InChIInChI=1S/C22H21N3O3S/c1-15-7-2-3-8-16(15)13-20(26)25-22(29)24-19-11-5-4-10-18(19)21(27)23-14-17-9-6-12-28-17/h2-12H,13-14H2,1H3,(H,23,27)(H2,24,25,26,29)
InChIKeyFOJXRRWZPPYZAR-UHFFFAOYSA-N
XLogP3.57
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.57
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-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 4938606
N-(furan-2-ylmethyl)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzamide
CID 6211874
2-[(2-bromoacetyl)amino]-N-(furan-2-ylmethyl)benzamide
CID 112547104
N,N'-bis[2-(furan-2-ylmethylcarbamoyl)phenyl]hexanediamide
CID 4938791
N-(furan-2-ylmethyl)-2-[[2-[[2-(methylamino)-2-oxoethyl]amino]acetyl]amino]benzamide
CID 8772778
N-(furan-2-ylmethyl)-2-[3-(2-methoxyphenyl)propanoylamino]benzamide
CID 51283919
N-[2-(furan-2-ylmethylcarbamoyl)phenyl]-2,4-dimethylbenzamide
CID 51180458
N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide
CID 4938587
N-[2-(furan-2-ylmethylcarbamoyl)phenyl]-1-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 43923638
N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-methylbenzamide
CID 28638553
N-benzyl-N-methyl-2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide
CID 26163913
2-(furan-2-yl)-N-[(2-methylphenyl)methyl]acetamide
CID 110690604

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide (CID 26163918) is N-(furan-2-ylmethyl)-2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide is Cc1ccccc1CC(=O)NC(=S)Nc1ccccc1C(=O)NCc1ccco1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide?
The InChIKey is FOJXRRWZPPYZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-15-7-2-3-8-16(15)13-20(26)25-22(29)24-19-11-5-4-10-18(19)21(27)23-14-17-9-6-12-28-17/h2-12H,13-14H2,1H3,(H,23,27)(H2,24,25,26,29).
What are the key properties of N-(furan-2-ylmethyl)-2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide?
N-(furan-2-ylmethyl)-2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide has a molecular weight of 407.50 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide is sourced from PubChem (CID 26163918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).