N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide

C16H15IN2O3S — CID 1014436

IUPACN-[[3-(hydroxymethyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cccc(CO)c2)cc1I
InChIInChI=1S/C16H15IN2O3S/c1-22-14-6-5-11(8-13(14)17)15(21)19-16(23)18-12-4-2-3-10(7-12)9-20/h2-8,20H,9H2,1H3,(H2,18,19,21,23)
InChIKeyLDCYMUXLHQTJFA-UHFFFAOYSA-N
MW442.28 g/mol
LogP2.92
Rot. Bonds4

About N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide

N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide (PubChem CID 1014436) has the molecular formula C16H15IN2O3S and a molecular weight of 442.28 g/mol. Its IUPAC name is N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[3-(hydroxymethyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide
PubChem CID1014436
Molecular FormulaC16H15IN2O3S
Molecular Weight442.28 g/mol
Exact Mass441.98
IUPAC NameN-[[3-(hydroxymethyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cccc(CO)c2)cc1I
InChIInChI=1S/C16H15IN2O3S/c1-22-14-6-5-11(8-13(14)17)15(21)19-16(23)18-12-4-2-3-10(7-12)9-20/h2-8,20H,9H2,1H3,(H2,18,19,21,23)
InChIKeyLDCYMUXLHQTJFA-UHFFFAOYSA-N
XLogP2.92
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.28
LogP ≤ 52.92
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-[[3-(hydroxymethyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 1014339
N-(benzylcarbamothioyl)-3-iodo-4-methoxybenzamide
CID 4633496
3-iodo-4-methoxy-N-[[3-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 26162015
N-[(3,5-dichlorophenyl)carbamothioyl]-3-iodo-4-methoxybenzamide
CID 4633339
3-iodo-4-methoxy-N-[[3-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 43877983
3-iodo-4-methoxy-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17219122
N-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-iodo-4-methoxybenzamide
CID 54777465
3-iodo-4-methoxy-N-[[3-(4-methylpiperidine-1-carbonyl)phenyl]carbamothioyl]benzamide
CID 43886905
3-bromo-N-[(3-hydroxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 4939163
3-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]benzoic acid
CID 2294763
3,4-dimethoxy-N-(phenylcarbamothioyl)benzamide
CID 815886
N-[(3-bromo-4-methoxyphenyl)carbamothioyl]-3-methylbenzamide
CID 3556307

Frequently Asked Questions

What is the IUPAC name of N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide?
The IUPAC name of N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide (CID 1014436) is N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide.
What is the SMILES notation for N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide?
The canonical SMILES for N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2cccc(CO)c2)cc1I.
What is the InChIKey of N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide?
The InChIKey is LDCYMUXLHQTJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IN2O3S/c1-22-14-6-5-11(8-13(14)17)15(21)19-16(23)18-12-4-2-3-10(7-12)9-20/h2-8,20H,9H2,1H3,(H2,18,19,21,23).
What are the key properties of N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide?
N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide has a molecular weight of 442.28 g/mol, XLogP of 2.92, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide is sourced from PubChem (CID 1014436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).