N-[(4-iodophenyl)carbamothioyl]-3,4-dimethoxybenzamide

C16H15IN2O3S — CID 1181777

IUPACN-[(4-iodophenyl)carbamothioyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2)cc1OC
InChIInChI=1S/C16H15IN2O3S/c1-21-13-8-3-10(9-14(13)22-2)15(20)19-16(23)18-12-6-4-11(17)5-7-12/h3-9H,1-2H3,(H2,18,19,20,23)
InChIKeyHPOOQXKAJAIAED-UHFFFAOYSA-N
MW442.28 g/mol
LogP3.44
Rot. Bonds4

About N-[(4-iodophenyl)carbamothioyl]-3,4-dimethoxybenzamide

N-[(4-iodophenyl)carbamothioyl]-3,4-dimethoxybenzamide (PubChem CID 1181777) has the molecular formula C16H15IN2O3S and a molecular weight of 442.28 g/mol. Its IUPAC name is N-[(4-iodophenyl)carbamothioyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(4-iodophenyl)carbamothioyl]-3,4-dimethoxybenzamide
PubChem CID1181777
Molecular FormulaC16H15IN2O3S
Molecular Weight442.28 g/mol
Exact Mass441.98
IUPAC NameN-[(4-iodophenyl)carbamothioyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2)cc1OC
InChIInChI=1S/C16H15IN2O3S/c1-21-13-8-3-10(9-14(13)22-2)15(20)19-16(23)18-12-6-4-11(17)5-7-12/h3-9H,1-2H3,(H2,18,19,20,23)
InChIKeyHPOOQXKAJAIAED-UHFFFAOYSA-N
XLogP3.44
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.28
LogP ≤ 53.44
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

3,4-dimethoxy-N-(phenylcarbamothioyl)benzamide
CID 815886
3,4-dimethoxy-N-[(4-sulfamoylphenyl)carbamothioyl]benzamide
CID 3384811
3,4-dimethoxy-N-[[4-[(2-phenylacetyl)amino]phenyl]carbamothioyl]benzamide
CID 1255847
3-chloro-N-[(3,4-dimethoxyphenyl)carbamothioyl]-4-methoxybenzamide
CID 1139291
4-[(3,4-dimethoxybenzoyl)carbamothioylamino]-2-hydroxybenzoic acid
CID 28688479
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3,4-dimethoxybenzamide
CID 1242386
4-tert-butyl-N-[(3,4-dimethoxyphenyl)carbamothioyl]benzamide
CID 54781593
N-[[4-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]-3,4-dimethoxybenzamide
CID 3750010
N-[(4-carbamoylphenyl)carbamothioyl]-3-chloro-4-methoxybenzamide;hydrochloride
CID 87563540
methyl 2-[4-[(4-iodophenyl)carbamoyl]-2-methoxyphenoxy]acetate
CID 55771551
3-iodo-4-methoxy-N-[[4-(propylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17219122
N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 815869

Frequently Asked Questions

What is the IUPAC name of N-[(4-iodophenyl)carbamothioyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[(4-iodophenyl)carbamothioyl]-3,4-dimethoxybenzamide (CID 1181777) is N-[(4-iodophenyl)carbamothioyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[(4-iodophenyl)carbamothioyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[(4-iodophenyl)carbamothioyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NC(=S)Nc2ccc(I)cc2)cc1OC.
What is the InChIKey of N-[(4-iodophenyl)carbamothioyl]-3,4-dimethoxybenzamide?
The InChIKey is HPOOQXKAJAIAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IN2O3S/c1-21-13-8-3-10(9-14(13)22-2)15(20)19-16(23)18-12-6-4-11(17)5-7-12/h3-9H,1-2H3,(H2,18,19,20,23).
What are the key properties of N-[(4-iodophenyl)carbamothioyl]-3,4-dimethoxybenzamide?
N-[(4-iodophenyl)carbamothioyl]-3,4-dimethoxybenzamide has a molecular weight of 442.28 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-iodophenyl)carbamothioyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 1181777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).