N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-2,6-dimethoxybenzamide

C18H19IN2O3S — CID 17335731

IUPACN-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NC(=S)Nc1cc(C)c(I)c(C)c1
InChIInChI=1S/C18H19IN2O3S/c1-10-8-12(9-11(2)16(10)19)20-18(25)21-17(22)15-13(23-3)6-5-7-14(15)24-4/h5-9H,1-4H3,(H2,20,21,22,25)
InChIKeyIXSZXUPVAOEXGA-UHFFFAOYSA-N
MW470.33 g/mol
LogP4.05
Rot. Bonds4

About N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-2,6-dimethoxybenzamide

N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-2,6-dimethoxybenzamide (PubChem CID 17335731) has the molecular formula C18H19IN2O3S and a molecular weight of 470.33 g/mol. Its IUPAC name is N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-2,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-2,6-dimethoxybenzamide
PubChem CID17335731
Molecular FormulaC18H19IN2O3S
Molecular Weight470.33 g/mol
Exact Mass470.02
IUPAC NameN-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-2,6-dimethoxybenzamide
SMILESCOc1cccc(OC)c1C(=O)NC(=S)Nc1cc(C)c(I)c(C)c1
InChIInChI=1S/C18H19IN2O3S/c1-10-8-12(9-11(2)16(10)19)20-18(25)21-17(22)15-13(23-3)6-5-7-14(15)24-4/h5-9H,1-4H3,(H2,20,21,22,25)
InChIKeyIXSZXUPVAOEXGA-UHFFFAOYSA-N
XLogP4.05
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.33
LogP ≤ 54.05
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-[(5-iodo-3-methyl-2-pyridinyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 21216550
2,6-dimethoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 954556
N-[(4-iodo-2,5-dimethylphenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 23096587
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 22779683
N-[(3-benzamidophenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 22780287
N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]-2,6-dimethoxybenzamide
CID 17099481
N-[(2-hydroxy-4-methylphenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 954654
N-[(2-hydroxyphenyl)carbamothioyl]-2,6-dimethoxybenzamide
CID 954653
N-ethanethioyl-2,6-dimethoxybenzamide
CID 849614
2,6-dimethoxy-N-(4-methoxy-3-methylphenyl)benzamide
CID 110776411
N-[(3,4-dimethylphenyl)carbamothioyl]-3,4,5-trimethoxybenzamide
CID 1139112
N-[[3-[(2,4-dichlorobenzoyl)amino]phenyl]carbamothioyl]-2,6-dimethoxybenzamide
CID 23100463

Frequently Asked Questions

What is the IUPAC name of N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-2,6-dimethoxybenzamide?
The IUPAC name of N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-2,6-dimethoxybenzamide (CID 17335731) is N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-2,6-dimethoxybenzamide.
What is the SMILES notation for N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-2,6-dimethoxybenzamide?
The canonical SMILES for N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-2,6-dimethoxybenzamide is COc1cccc(OC)c1C(=O)NC(=S)Nc1cc(C)c(I)c(C)c1.
What is the InChIKey of N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-2,6-dimethoxybenzamide?
The InChIKey is IXSZXUPVAOEXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19IN2O3S/c1-10-8-12(9-11(2)16(10)19)20-18(25)21-17(22)15-13(23-3)6-5-7-14(15)24-4/h5-9H,1-4H3,(H2,20,21,22,25).
What are the key properties of N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-2,6-dimethoxybenzamide?
N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-2,6-dimethoxybenzamide has a molecular weight of 470.33 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-iodo-3,5-dimethylphenyl)carbamothioyl]-2,6-dimethoxybenzamide is sourced from PubChem (CID 17335731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).