N-[[2-(cyclohexylcarbamoyl)phenyl]-methylcarbamothioyl]-3-iodo-4-methoxybenzamide

C23H26IN3O3S — CID 4929534

IUPACN-[[2-(cyclohexylcarbamoyl)phenyl]-methylcarbamothioyl]-3-iodo-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)N(C)c2ccccc2C(=O)NC2CCCCC2)cc1I
InChIInChI=1S/C23H26IN3O3S/c1-27(23(31)26-21(28)15-12-13-20(30-2)18(24)14-15)19-11-7-6-10-17(19)22(29)25-16-8-4-3-5-9-16/h6-7,10-14,16H,3-5,8-9H2,1-2H3,(H,25,29)(H,26,28,31)
InChIKeyCZDNYPJEQLQAOF-UHFFFAOYSA-N
MW551.45 g/mol
LogP4.51
Rot. Bonds5

About N-[[2-(cyclohexylcarbamoyl)phenyl]-methylcarbamothioyl]-3-iodo-4-methoxybenzamide

N-[[2-(cyclohexylcarbamoyl)phenyl]-methylcarbamothioyl]-3-iodo-4-methoxybenzamide (PubChem CID 4929534) has the molecular formula C23H26IN3O3S and a molecular weight of 551.45 g/mol. Its IUPAC name is N-[[2-(cyclohexylcarbamoyl)phenyl]-methylcarbamothioyl]-3-iodo-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[2-(cyclohexylcarbamoyl)phenyl]-methylcarbamothioyl]-3-iodo-4-methoxybenzamide
PubChem CID4929534
Molecular FormulaC23H26IN3O3S
Molecular Weight551.45 g/mol
Exact Mass551.07
IUPAC NameN-[[2-(cyclohexylcarbamoyl)phenyl]-methylcarbamothioyl]-3-iodo-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)N(C)c2ccccc2C(=O)NC2CCCCC2)cc1I
InChIInChI=1S/C23H26IN3O3S/c1-27(23(31)26-21(28)15-12-13-20(30-2)18(24)14-15)19-11-7-6-10-17(19)22(29)25-16-8-4-3-5-9-16/h6-7,10-14,16H,3-5,8-9H2,1-2H3,(H,25,29)(H,26,28,31)
InChIKeyCZDNYPJEQLQAOF-UHFFFAOYSA-N
XLogP4.51
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.45
LogP ≤ 54.51
H-Bond Donors ≤ 52
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-cyclohexyl-2-[(2-iodobenzoyl)carbamothioyl-methylamino]benzamide
CID 4929502
3-bromo-N-[[2-(cyclohexylcarbamoyl)phenyl]-methylcarbamothioyl]-4-methylbenzamide
CID 4929540
N-cyclohexyl-2-[methyl-[(4-propoxybenzoyl)carbamothioyl]amino]benzamide
CID 4938945
N-cyclohexyl-2-[methyl-[(4-pentoxybenzoyl)carbamothioyl]amino]benzamide
CID 4935816
N-cyclohexyl-2-[(4-methoxybenzoyl)-methylamino]benzamide
CID 4779078
N-cyclopentyl-4-iodo-3-methoxybenzamide
CID 155908716
3-iodo-4-methoxy-N-(piperidine-1-carbothioyl)benzamide
CID 4633502
N-cyclohexyl-3,4-dimethoxybenzamide;hydrochloride
CID 67897205
N-cyclohexyl-2-[methyl-[[(E)-3-naphthalen-1-ylprop-2-enoyl]carbamothioyl]amino]benzamide
CID 6233422
N-cyclobutyl-4-iodo-3-methoxybenzamide
CID 155908714
3-bromo-N-[[4-chloro-3-(cyclohexylcarbamoyl)phenyl]carbamothioyl]-4-methoxybenzamide
CID 17188702
3-iodo-4-methoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4922613

Frequently Asked Questions

What is the IUPAC name of N-[[2-(cyclohexylcarbamoyl)phenyl]-methylcarbamothioyl]-3-iodo-4-methoxybenzamide?
The IUPAC name of N-[[2-(cyclohexylcarbamoyl)phenyl]-methylcarbamothioyl]-3-iodo-4-methoxybenzamide (CID 4929534) is N-[[2-(cyclohexylcarbamoyl)phenyl]-methylcarbamothioyl]-3-iodo-4-methoxybenzamide.
What is the SMILES notation for N-[[2-(cyclohexylcarbamoyl)phenyl]-methylcarbamothioyl]-3-iodo-4-methoxybenzamide?
The canonical SMILES for N-[[2-(cyclohexylcarbamoyl)phenyl]-methylcarbamothioyl]-3-iodo-4-methoxybenzamide is COc1ccc(C(=O)NC(=S)N(C)c2ccccc2C(=O)NC2CCCCC2)cc1I.
What is the InChIKey of N-[[2-(cyclohexylcarbamoyl)phenyl]-methylcarbamothioyl]-3-iodo-4-methoxybenzamide?
The InChIKey is CZDNYPJEQLQAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26IN3O3S/c1-27(23(31)26-21(28)15-12-13-20(30-2)18(24)14-15)19-11-7-6-10-17(19)22(29)25-16-8-4-3-5-9-16/h6-7,10-14,16H,3-5,8-9H2,1-2H3,(H,25,29)(H,26,28,31).
What are the key properties of N-[[2-(cyclohexylcarbamoyl)phenyl]-methylcarbamothioyl]-3-iodo-4-methoxybenzamide?
N-[[2-(cyclohexylcarbamoyl)phenyl]-methylcarbamothioyl]-3-iodo-4-methoxybenzamide has a molecular weight of 551.45 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(cyclohexylcarbamoyl)phenyl]-methylcarbamothioyl]-3-iodo-4-methoxybenzamide is sourced from PubChem (CID 4929534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).