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

C21H18IN3O4S — CID 4938587

IUPACN-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NCc2ccco2)cc1I
InChIInChI=1S/C21H18IN3O4S/c1-28-18-9-8-13(11-16(18)22)19(26)25-21(30)24-17-7-3-2-6-15(17)20(27)23-12-14-5-4-10-29-14/h2-11H,12H2,1H3,(H,23,27)(H2,24,25,26,30)
InChIKeyQEVADETZGSKBKZ-UHFFFAOYSA-N
MW535.36 g/mol
LogP3.95
Rot. Bonds6

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

N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide (PubChem CID 4938587) has the molecular formula C21H18IN3O4S and a molecular weight of 535.36 g/mol. Its IUPAC name is N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide
PubChem CID4938587
Molecular FormulaC21H18IN3O4S
Molecular Weight535.36 g/mol
Exact Mass535.01
IUPAC NameN-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NCc2ccco2)cc1I
InChIInChI=1S/C21H18IN3O4S/c1-28-18-9-8-13(11-16(18)22)19(26)25-21(30)24-17-7-3-2-6-15(17)20(27)23-12-14-5-4-10-29-14/h2-11H,12H2,1H3,(H,23,27)(H2,24,25,26,30)
InChIKeyQEVADETZGSKBKZ-UHFFFAOYSA-N
XLogP3.95
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.36
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-methylbenzamide
CID 4938606
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
methyl 4-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamoyl]benzoate
CID 17178254
N-[2-(ethylcarbamoyl)phenyl]-3-iodo-4-methoxybenzamide
CID 4949371
3-chloro-4-ethoxy-N-[2-(furan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 100711529
N-[[3-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 17200115
N-(furan-2-ylmethyl)-2-[[2-(2-methylphenyl)acetyl]carbamothioylamino]benzamide
CID 26163918
N-[2-(furan-2-ylmethylcarbamoyl)phenyl]-6-methoxypyridine-3-carboxamide
CID 34657042
3-iodo-4-methoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4922613
N-(benzylcarbamothioyl)-3-iodo-4-methoxybenzamide
CID 4633496
3-bromo-N-(furan-2-ylmethyl)-4-methoxybenzamide
CID 935458

Frequently Asked Questions

What is the IUPAC name of N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide?
The IUPAC name of N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide (CID 4938587) is N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide.
What is the SMILES notation for N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide?
The canonical SMILES for N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NCc2ccco2)cc1I.
What is the InChIKey of N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide?
The InChIKey is QEVADETZGSKBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18IN3O4S/c1-28-18-9-8-13(11-16(18)22)19(26)25-21(30)24-17-7-3-2-6-15(17)20(27)23-12-14-5-4-10-29-14/h2-11H,12H2,1H3,(H,23,27)(H2,24,25,26,30).
What are the key properties of N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide?
N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide has a molecular weight of 535.36 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(furan-2-ylmethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide is sourced from PubChem (CID 4938587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).