N-(benzylcarbamothioyl)-3-iodo-4-methoxybenzamide

C16H15IN2O2S — CID 4633496

IUPACN-(benzylcarbamothioyl)-3-iodo-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)NCc2ccccc2)cc1I
InChIInChI=1S/C16H15IN2O2S/c1-21-14-8-7-12(9-13(14)17)15(20)19-16(22)18-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H2,18,19,20,22)
InChIKeyRSGZESNSSJILHB-UHFFFAOYSA-N
MW426.28 g/mol
LogP3.10
Rot. Bonds4

About N-(benzylcarbamothioyl)-3-iodo-4-methoxybenzamide

N-(benzylcarbamothioyl)-3-iodo-4-methoxybenzamide (PubChem CID 4633496) has the molecular formula C16H15IN2O2S and a molecular weight of 426.28 g/mol. Its IUPAC name is N-(benzylcarbamothioyl)-3-iodo-4-methoxybenzamide.

Molecular Properties

Compound NameN-(benzylcarbamothioyl)-3-iodo-4-methoxybenzamide
PubChem CID4633496
Molecular FormulaC16H15IN2O2S
Molecular Weight426.28 g/mol
Exact Mass425.99
IUPAC NameN-(benzylcarbamothioyl)-3-iodo-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)NCc2ccccc2)cc1I
InChIInChI=1S/C16H15IN2O2S/c1-21-14-8-7-12(9-13(14)17)15(20)19-16(22)18-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H2,18,19,20,22)
InChIKeyRSGZESNSSJILHB-UHFFFAOYSA-N
XLogP3.10
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.28
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(benzylcarbamothioyl)-4-methoxybenzamide
CID 920618
3-iodo-4-methoxy-N-[[(2-phenylmethoxybenzoyl)amino]carbamothioyl]benzamide
CID 4938197
N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide
CID 1014436
N-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioyl]-4-phenylbenzamide
CID 4636463
3-iodo-4-methoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4922613
N-(benzylcarbamothioyl)benzamide
CID 700976
3-iodo-N-[(3-methoxy-4-propoxyphenyl)methylcarbamothioyl]-4-methylbenzamide
CID 54777175
N-(benzylcarbamothioyl)-4-(2-methoxyethoxy)benzamide
CID 17353739
3-iodo-4-methoxy-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17219122
methyl 4-[[(3-iodo-4-methoxybenzoyl)amino]carbamothioylcarbamoyl]benzoate
CID 17178700
N-[(3,5-dichlorophenyl)carbamothioyl]-3-iodo-4-methoxybenzamide
CID 4633339
N-benzyl-4-methoxy-3-methylbenzamide
CID 17018002

Frequently Asked Questions

What is the IUPAC name of N-(benzylcarbamothioyl)-3-iodo-4-methoxybenzamide?
The IUPAC name of N-(benzylcarbamothioyl)-3-iodo-4-methoxybenzamide (CID 4633496) is N-(benzylcarbamothioyl)-3-iodo-4-methoxybenzamide.
What is the SMILES notation for N-(benzylcarbamothioyl)-3-iodo-4-methoxybenzamide?
The canonical SMILES for N-(benzylcarbamothioyl)-3-iodo-4-methoxybenzamide is COc1ccc(C(=O)NC(=S)NCc2ccccc2)cc1I.
What is the InChIKey of N-(benzylcarbamothioyl)-3-iodo-4-methoxybenzamide?
The InChIKey is RSGZESNSSJILHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IN2O2S/c1-21-14-8-7-12(9-13(14)17)15(20)19-16(22)18-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H2,18,19,20,22).
What are the key properties of N-(benzylcarbamothioyl)-3-iodo-4-methoxybenzamide?
N-(benzylcarbamothioyl)-3-iodo-4-methoxybenzamide has a molecular weight of 426.28 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzylcarbamothioyl)-3-iodo-4-methoxybenzamide is sourced from PubChem (CID 4633496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).