3,5-dichloro-2-[(3-iodobenzoyl)carbamothioylamino]benzoic acid

C15H9Cl2IN2O3S — CID 3284584

IUPAC3,5-dichloro-2-[(3-iodobenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(NC(=S)Nc1c(Cl)cc(Cl)cc1C(=O)O)c1cccc(I)c1
InChIInChI=1S/C15H9Cl2IN2O3S/c16-8-5-10(14(22)23)12(11(17)6-8)19-15(24)20-13(21)7-2-1-3-9(18)4-7/h1-6H,(H,22,23)(H2,19,20,21,24)
InChIKeyPVLNFWVGFUVQRO-UHFFFAOYSA-N
MW495.13 g/mol
LogP4.42
Rot. Bonds3

About 3,5-dichloro-2-[(3-iodobenzoyl)carbamothioylamino]benzoic acid

3,5-dichloro-2-[(3-iodobenzoyl)carbamothioylamino]benzoic acid (PubChem CID 3284584) has the molecular formula C15H9Cl2IN2O3S and a molecular weight of 495.13 g/mol. Its IUPAC name is 3,5-dichloro-2-[(3-iodobenzoyl)carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-2-[(3-iodobenzoyl)carbamothioylamino]benzoic acid
PubChem CID3284584
Molecular FormulaC15H9Cl2IN2O3S
Molecular Weight495.13 g/mol
Exact Mass493.88
IUPAC Name3,5-dichloro-2-[(3-iodobenzoyl)carbamothioylamino]benzoic acid
SMILESO=C(NC(=S)Nc1c(Cl)cc(Cl)cc1C(=O)O)c1cccc(I)c1
InChIInChI=1S/C15H9Cl2IN2O3S/c16-8-5-10(14(22)23)12(11(17)6-8)19-15(24)20-13(21)7-2-1-3-9(18)4-7/h1-6H,(H,22,23)(H2,19,20,21,24)
InChIKeyPVLNFWVGFUVQRO-UHFFFAOYSA-N
XLogP4.42
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.13
LogP ≤ 54.42
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'}

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Related Compounds

2-(benzoylcarbamothioylamino)-5-chloro-3-iodobenzoic acid
CID 71360091
3,5-dichloro-2-[(4-phenylbenzoyl)carbamothioylamino]benzoic acid
CID 3280413
3,5-dichloro-2-[(3-ethoxybenzoyl)carbamothioylamino]benzoic acid
CID 3280416
3,5-dichloro-2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]benzoic acid
CID 3280420
3,5-dichloro-2-[(3,5-dinitrobenzoyl)carbamothioylamino]benzoic acid
CID 3290462
4-(benzoylcarbamothioylamino)-3,5-dichlorobenzoic acid
CID 50850018
N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-iodobenzamide
CID 4598718
2-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid
CID 3282679
2-[(3,5-dichloro-2-methoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 3249221
3-iodo-N-[(1R)-2,2,2-trichloro-1-[(2,4,6-trichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 99650121
2-[(4-butoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid
CID 3280424
3,5-dichloro-4-[(2-chlorobenzoyl)carbamothioylamino]benzoic acid
CID 50850073

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-[(3-iodobenzoyl)carbamothioylamino]benzoic acid?
The IUPAC name of 3,5-dichloro-2-[(3-iodobenzoyl)carbamothioylamino]benzoic acid (CID 3284584) is 3,5-dichloro-2-[(3-iodobenzoyl)carbamothioylamino]benzoic acid.
What is the SMILES notation for 3,5-dichloro-2-[(3-iodobenzoyl)carbamothioylamino]benzoic acid?
The canonical SMILES for 3,5-dichloro-2-[(3-iodobenzoyl)carbamothioylamino]benzoic acid is O=C(NC(=S)Nc1c(Cl)cc(Cl)cc1C(=O)O)c1cccc(I)c1.
What is the InChIKey of 3,5-dichloro-2-[(3-iodobenzoyl)carbamothioylamino]benzoic acid?
The InChIKey is PVLNFWVGFUVQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2IN2O3S/c16-8-5-10(14(22)23)12(11(17)6-8)19-15(24)20-13(21)7-2-1-3-9(18)4-7/h1-6H,(H,22,23)(H2,19,20,21,24).
What are the key properties of 3,5-dichloro-2-[(3-iodobenzoyl)carbamothioylamino]benzoic acid?
3,5-dichloro-2-[(3-iodobenzoyl)carbamothioylamino]benzoic acid has a molecular weight of 495.13 g/mol, XLogP of 4.42, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-[(3-iodobenzoyl)carbamothioylamino]benzoic acid is sourced from PubChem (CID 3284584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).