2-chloro-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-iodobenzamide

C17H14Cl2IN3O2S — CID 17317202

IUPAC2-chloro-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-iodobenzamide
SMILESCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1
InChIInChI=1S/C17H14Cl2IN3O2S/c1-2-15(24)21-10-4-6-13(19)14(8-10)22-17(26)23-16(25)11-7-9(20)3-5-12(11)18/h3-8H,2H2,1H3,(H,21,24)(H2,22,23,25,26)
InChIKeyDAKCRRUVOOJGRQ-UHFFFAOYSA-N
MW522.20 g/mol
LogP5.07
Rot. Bonds4

About 2-chloro-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-iodobenzamide

2-chloro-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-iodobenzamide (PubChem CID 17317202) has the molecular formula C17H14Cl2IN3O2S and a molecular weight of 522.20 g/mol. Its IUPAC name is 2-chloro-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-iodobenzamide.

Molecular Properties

Compound Name2-chloro-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-iodobenzamide
PubChem CID17317202
Molecular FormulaC17H14Cl2IN3O2S
Molecular Weight522.20 g/mol
Exact Mass520.92
IUPAC Name2-chloro-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-iodobenzamide
SMILESCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1
InChIInChI=1S/C17H14Cl2IN3O2S/c1-2-15(24)21-10-4-6-13(19)14(8-10)22-17(26)23-16(25)11-7-9(20)3-5-12(11)18/h3-8H,2H2,1H3,(H,21,24)(H2,22,23,25,26)
InChIKeyDAKCRRUVOOJGRQ-UHFFFAOYSA-N
XLogP5.07
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.20
LogP ≤ 55.07
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

3,5-dichloro-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-2-methoxybenzamide
CID 17109734
N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 978365
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-2-iodobenzamide
CID 4510130
2-chloro-N-[(2,4-dichlorophenyl)carbamothioyl]-5-iodobenzamide
CID 2202064
N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 17115679
2-chloro-5-iodo-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 1346186
N-[3-[(2-chloro-5-iodobenzoyl)carbamothioylamino]-4-methylphenyl]furan-2-carboxamide
CID 17313305
2-chloro-N-[[3-(propanoylamino)phenyl]carbamothioyl]benzamide
CID 1227605
N-[(2-carbamoylphenyl)carbamothioyl]-2-chloro-5-iodobenzamide
CID 1305548
2,5-dichloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]benzamide
CID 4593422
2-chloro-N-[(2-ethyl-4-iodophenyl)carbamothioyl]benzamide
CID 1395361
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-fluorobenzamide
CID 4510137

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-iodobenzamide?
The IUPAC name of 2-chloro-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-iodobenzamide (CID 17317202) is 2-chloro-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-iodobenzamide.
What is the SMILES notation for 2-chloro-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-iodobenzamide?
The canonical SMILES for 2-chloro-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-iodobenzamide is CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1.
What is the InChIKey of 2-chloro-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-iodobenzamide?
The InChIKey is DAKCRRUVOOJGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2IN3O2S/c1-2-15(24)21-10-4-6-13(19)14(8-10)22-17(26)23-16(25)11-7-9(20)3-5-12(11)18/h3-8H,2H2,1H3,(H,21,24)(H2,22,23,25,26).
What are the key properties of 2-chloro-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-iodobenzamide?
2-chloro-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-iodobenzamide has a molecular weight of 522.20 g/mol, XLogP of 5.07, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-iodobenzamide is sourced from PubChem (CID 17317202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).