N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide

C21H18IN3O3S — CID 4938606

IUPACN-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NCc2ccco2)cc1I
InChIInChI=1S/C21H18IN3O3S/c1-13-8-9-14(11-17(13)22)19(26)25-21(29)24-18-7-3-2-6-16(18)20(27)23-12-15-5-4-10-28-15/h2-11H,12H2,1H3,(H,23,27)(H2,24,25,26,29)
InChIKeyGEBLHPHUZKWSJZ-UHFFFAOYSA-N
MW519.36 g/mol
LogP4.25
Rot. Bonds5

About N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide

N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide (PubChem CID 4938606) has the molecular formula C21H18IN3O3S and a molecular weight of 519.36 g/mol. Its IUPAC name is N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide.

Molecular Properties

Compound NameN-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
PubChem CID4938606
Molecular FormulaC21H18IN3O3S
Molecular Weight519.36 g/mol
Exact Mass519.01
IUPAC NameN-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NCc2ccco2)cc1I
InChIInChI=1S/C21H18IN3O3S/c1-13-8-9-14(11-17(13)22)19(26)25-21(29)24-18-7-3-2-6-16(18)20(27)23-12-15-5-4-10-28-15/h2-11H,12H2,1H3,(H,23,27)(H2,24,25,26,29)
InChIKeyGEBLHPHUZKWSJZ-UHFFFAOYSA-N
XLogP4.25
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.36
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide
CID 4938587
N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 4949588
N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 17086926
N-(furan-2-ylmethyl)-2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide
CID 26163918
3-bromo-N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 17352310
3-bromo-N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17339737
N-[2-(furan-2-ylmethylcarbamoyl)phenyl]-2,4-dimethylbenzamide
CID 51180458
methyl 4-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamoyl]benzoate
CID 17178254
N-[[4-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-methylbenzamide
CID 28638553
N-[[2-[(4-ethoxyphenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 4941693
N-(furan-2-ylmethyl)-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]benzamide
CID 6211874
N-(furan-2-ylmethyl)-2-[(4-phenylbenzoyl)amino]benzamide
CID 989147

Frequently Asked Questions

What is the IUPAC name of N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide?
The IUPAC name of N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide (CID 4938606) is N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide.
What is the SMILES notation for N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide?
The canonical SMILES for N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NCc2ccco2)cc1I.
What is the InChIKey of N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide?
The InChIKey is GEBLHPHUZKWSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18IN3O3S/c1-13-8-9-14(11-17(13)22)19(26)25-21(29)24-18-7-3-2-6-16(18)20(27)23-12-15-5-4-10-28-15/h2-11H,12H2,1H3,(H,23,27)(H2,24,25,26,29).
What are the key properties of N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide?
N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide has a molecular weight of 519.36 g/mol, XLogP of 4.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide is sourced from PubChem (CID 4938606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).