2-chloro-5-iodo-N-[(5-iodo-2-pyridinyl)carbamothioyl]benzamide

C13H8ClI2N3OS — CID 4504034

IUPAC2-chloro-5-iodo-N-[(5-iodo-2-pyridinyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(I)cn1)c1cc(I)ccc1Cl
InChIInChI=1S/C13H8ClI2N3OS/c14-10-3-1-7(15)5-9(10)12(20)19-13(21)18-11-4-2-8(16)6-17-11/h1-6H,(H2,17,18,19,20,21)
InChIKeyYVBHGZGADMKUSV-UHFFFAOYSA-N
MW543.56 g/mol
LogP4.07
Rot. Bonds2

About 2-chloro-5-iodo-N-[(5-iodo-2-pyridinyl)carbamothioyl]benzamide

2-chloro-5-iodo-N-[(5-iodo-2-pyridinyl)carbamothioyl]benzamide (PubChem CID 4504034) has the molecular formula C13H8ClI2N3OS and a molecular weight of 543.56 g/mol. Its IUPAC name is 2-chloro-5-iodo-N-[(5-iodo-2-pyridinyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-iodo-N-[(5-iodo-2-pyridinyl)carbamothioyl]benzamide
PubChem CID4504034
Molecular FormulaC13H8ClI2N3OS
Molecular Weight543.56 g/mol
Exact Mass542.82
IUPAC Name2-chloro-5-iodo-N-[(5-iodo-2-pyridinyl)carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(I)cn1)c1cc(I)ccc1Cl
InChIInChI=1S/C13H8ClI2N3OS/c14-10-3-1-7(15)5-9(10)12(20)19-13(21)18-11-4-2-8(16)6-17-11/h1-6H,(H2,17,18,19,20,21)
InChIKeyYVBHGZGADMKUSV-UHFFFAOYSA-N
XLogP4.07
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.56
LogP ≤ 54.07
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

3,4-dichloro-N-[(5-iodo-2-pyridinyl)carbamothioyl]benzamide
CID 4504032
2-chloro-N-[(2,4-dichlorophenyl)carbamothioyl]-5-iodobenzamide
CID 2202064
N-[(2-carbamoylphenyl)carbamothioyl]-2-chloro-5-iodobenzamide
CID 1305548
2-chloro-5-iodo-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 1346186
2-chloro-N-[(5-chloro-2-pyridinyl)carbamothioyl]benzamide
CID 881777
5-bromo-2-chloro-N-[(2-chloro-4-iodophenyl)carbamothioyl]benzamide
CID 3888641
2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-5-iodobenzoic acid
CID 1018720
2,5-dichloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]benzamide
CID 4593422
2-chloro-5-iodo-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 2205811
3,5-dichloro-N-(5-iodo-2-pyridinyl)benzamide
CID 65098988
2,6-dichloro-N-(5-iodo-2-pyridinyl)benzamide
CID 23440185
2-chloro-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-iodobenzamide
CID 17317202

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-iodo-N-[(5-iodo-2-pyridinyl)carbamothioyl]benzamide?
The IUPAC name of 2-chloro-5-iodo-N-[(5-iodo-2-pyridinyl)carbamothioyl]benzamide (CID 4504034) is 2-chloro-5-iodo-N-[(5-iodo-2-pyridinyl)carbamothioyl]benzamide.
What is the SMILES notation for 2-chloro-5-iodo-N-[(5-iodo-2-pyridinyl)carbamothioyl]benzamide?
The canonical SMILES for 2-chloro-5-iodo-N-[(5-iodo-2-pyridinyl)carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(I)cn1)c1cc(I)ccc1Cl.
What is the InChIKey of 2-chloro-5-iodo-N-[(5-iodo-2-pyridinyl)carbamothioyl]benzamide?
The InChIKey is YVBHGZGADMKUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClI2N3OS/c14-10-3-1-7(15)5-9(10)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 2-chloro-5-iodo-N-[(5-iodo-2-pyridinyl)carbamothioyl]benzamide?
2-chloro-5-iodo-N-[(5-iodo-2-pyridinyl)carbamothioyl]benzamide has a molecular weight of 543.56 g/mol, XLogP of 4.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-iodo-N-[(5-iodo-2-pyridinyl)carbamothioyl]benzamide is sourced from PubChem (CID 4504034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).