3,4-dichloro-N-[(5-iodo-2-pyridinyl)carbamothioyl]benzamide

C13H8Cl2IN3OS — CID 4504032

IUPAC3,4-dichloro-N-[(5-iodo-2-pyridinyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(I)cn1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H8Cl2IN3OS/c14-9-3-1-7(5-10(9)15)12(20)19-13(21)18-11-4-2-8(16)6-17-11/h1-6H,(H2,17,18,19,20,21)
InChIKeyALASLKMYVHQXOF-UHFFFAOYSA-N
MW452.10 g/mol
LogP4.12
Rot. Bonds2

About 3,4-dichloro-N-[(5-iodo-2-pyridinyl)carbamothioyl]benzamide

3,4-dichloro-N-[(5-iodo-2-pyridinyl)carbamothioyl]benzamide (PubChem CID 4504032) has the molecular formula C13H8Cl2IN3OS and a molecular weight of 452.10 g/mol. Its IUPAC name is 3,4-dichloro-N-[(5-iodo-2-pyridinyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[(5-iodo-2-pyridinyl)carbamothioyl]benzamide
PubChem CID4504032
Molecular FormulaC13H8Cl2IN3OS
Molecular Weight452.10 g/mol
Exact Mass450.88
IUPAC Name3,4-dichloro-N-[(5-iodo-2-pyridinyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(I)cn1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H8Cl2IN3OS/c14-9-3-1-7(5-10(9)15)12(20)19-13(21)18-11-4-2-8(16)6-17-11/h1-6H,(H2,17,18,19,20,21)
InChIKeyALASLKMYVHQXOF-UHFFFAOYSA-N
XLogP4.12
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.10
LogP ≤ 54.12
H-Bond Donors ≤ 52
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-chloro-5-iodo-N-[(5-iodo-2-pyridinyl)carbamothioyl]benzamide
CID 4504034
3,4-dichloro-N-[(2-fluoro-4-iodophenyl)carbamothioyl]benzamide
CID 17104780
N-[(5-iodo-2-pyridinyl)carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17115026
3,5-dichloro-N-(5-iodo-2-pyridinyl)benzamide
CID 65098988
6-[(3,4-dichlorobenzoyl)amino]pyridine-3-carboxylic acid
CID 61317958
N-[(4-carbamoylphenyl)carbamothioyl]-3,4-dichlorobenzamide
CID 87563673
4-chloro-3-[(3,4-dichlorobenzoyl)carbamothioylamino]benzoic acid
CID 3793222
2,6-dichloro-N-(5-iodo-2-pyridinyl)benzamide
CID 23440185
2-chloro-N-[(5-chloro-2-pyridinyl)carbamothioyl]benzamide
CID 881777
N-(5-iodo-2-pyridinyl)naphthalene-2-carboxamide
CID 60674580
N-[(5-bromo-2-pyridinyl)carbamothioyl]naphthalene-2-carboxamide
CID 1315454
3,4-dichloro-N-[(3-phenylphenyl)carbamothioyl]benzamide
CID 91286283

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(5-iodo-2-pyridinyl)carbamothioyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[(5-iodo-2-pyridinyl)carbamothioyl]benzamide (CID 4504032) is 3,4-dichloro-N-[(5-iodo-2-pyridinyl)carbamothioyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[(5-iodo-2-pyridinyl)carbamothioyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[(5-iodo-2-pyridinyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(I)cn1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[(5-iodo-2-pyridinyl)carbamothioyl]benzamide?
The InChIKey is ALASLKMYVHQXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2IN3OS/c14-9-3-1-7(5-10(9)15)12(20)19-13(21)18-11-4-2-8(16)6-17-11/h1-6H,(H2,17,18,19,20,21).
What are the key properties of 3,4-dichloro-N-[(5-iodo-2-pyridinyl)carbamothioyl]benzamide?
3,4-dichloro-N-[(5-iodo-2-pyridinyl)carbamothioyl]benzamide has a molecular weight of 452.10 g/mol, XLogP of 4.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(5-iodo-2-pyridinyl)carbamothioyl]benzamide is sourced from PubChem (CID 4504032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).