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

C16H15IN2O2S — CID 1014339

IUPACN-[[3-(hydroxymethyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cccc(CO)c2)cc1I
InChIInChI=1S/C16H15IN2O2S/c1-10-5-6-12(8-14(10)17)15(21)19-16(22)18-13-4-2-3-11(7-13)9-20/h2-8,20H,9H2,1H3,(H2,18,19,21,22)
InChIKeyDFYJLGCOSITYBT-UHFFFAOYSA-N
MW426.28 g/mol
LogP3.22
Rot. Bonds3

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

N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide (PubChem CID 1014339) has the molecular formula C16H15IN2O2S and a molecular weight of 426.28 g/mol. Its IUPAC name is N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide.

Molecular Properties

Compound NameN-[[3-(hydroxymethyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
PubChem CID1014339
Molecular FormulaC16H15IN2O2S
Molecular Weight426.28 g/mol
Exact Mass425.99
IUPAC NameN-[[3-(hydroxymethyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cccc(CO)c2)cc1I
InChIInChI=1S/C16H15IN2O2S/c1-10-5-6-12(8-14(10)17)15(21)19-16(22)18-13-4-2-3-11(7-13)9-20/h2-8,20H,9H2,1H3,(H2,18,19,21,22)
InChIKeyDFYJLGCOSITYBT-UHFFFAOYSA-N
XLogP3.22
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.28
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-3-iodo-4-methoxybenzamide
CID 1014436
3-iodo-4-methyl-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 28642902
N-[(3-acetamido-4-methylphenyl)carbamothioyl]-3-iodo-4-methylbenzamide
CID 54777401
3-iodo-4-methyl-N-[[4-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 17205200
N-[[3-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 17222114
N-[[4-(dipropylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 17196497
1-(4-acetylphenyl)-3-[3-(hydroxymethyl)phenyl]thiourea
CID 34555128
N-[[4-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 5121074
N-[[4-[ethyl(phenyl)carbamoyl]phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 17229895
N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-2-phenylacetamide
CID 3305913
N-[[2-(ethylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 4949588
N-[[2-(3-hydroxypropylcarbamoyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide
CID 17086926

Frequently Asked Questions

What is the IUPAC name of N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide?
The IUPAC name of N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide (CID 1014339) is N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide.
What is the SMILES notation for N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide?
The canonical SMILES for N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)Nc2cccc(CO)c2)cc1I.
What is the InChIKey of N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide?
The InChIKey is DFYJLGCOSITYBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IN2O2S/c1-10-5-6-12(8-14(10)17)15(21)19-16(22)18-13-4-2-3-11(7-13)9-20/h2-8,20H,9H2,1H3,(H2,18,19,21,22).
What are the key properties of N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide?
N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide has a molecular weight of 426.28 g/mol, XLogP of 3.22, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-3-iodo-4-methylbenzamide is sourced from PubChem (CID 1014339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).