2-chloro-5-iodo-N-[(3-methylphenyl)carbamothioyl]benzamide

C15H12ClIN2OS — CID 1346186

IUPAC2-chloro-5-iodo-N-[(3-methylphenyl)carbamothioyl]benzamide
SMILESCc1cccc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1
InChIInChI=1S/C15H12ClIN2OS/c1-9-3-2-4-11(7-9)18-15(21)19-14(20)12-8-10(17)5-6-13(12)16/h2-8H,1H3,(H2,18,19,20,21)
InChIKeyNNNJELIFDSKJCG-UHFFFAOYSA-N
MW430.70 g/mol
LogP4.38
Rot. Bonds2

About 2-chloro-5-iodo-N-[(3-methylphenyl)carbamothioyl]benzamide

2-chloro-5-iodo-N-[(3-methylphenyl)carbamothioyl]benzamide (PubChem CID 1346186) has the molecular formula C15H12ClIN2OS and a molecular weight of 430.70 g/mol. Its IUPAC name is 2-chloro-5-iodo-N-[(3-methylphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-iodo-N-[(3-methylphenyl)carbamothioyl]benzamide
PubChem CID1346186
Molecular FormulaC15H12ClIN2OS
Molecular Weight430.70 g/mol
Exact Mass429.94
IUPAC Name2-chloro-5-iodo-N-[(3-methylphenyl)carbamothioyl]benzamide
SMILESCc1cccc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1
InChIInChI=1S/C15H12ClIN2OS/c1-9-3-2-4-11(7-9)18-15(21)19-14(20)12-8-10(17)5-6-13(12)16/h2-8H,1H3,(H2,18,19,20,21)
InChIKeyNNNJELIFDSKJCG-UHFFFAOYSA-N
XLogP4.38
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.70
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 2205811
2-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-5-iodobenzamide
CID 17318345
2-chloro-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-iodobenzamide
CID 17317202
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-[(5-iodo-2-pyridinyl)carbamothioyl]benzamide
CID 4504034
2,5-dichloro-N-[(4-iodo-2-methylphenyl)carbamothioyl]benzamide
CID 4593422
N-[3-[(2-chloro-5-iodobenzoyl)carbamothioylamino]-4-methylphenyl]furan-2-carboxamide
CID 17313305
3-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]benzoic acid
CID 4504881
N-[(3-chloro-4-methylphenyl)carbamothioyl]-3-iodobenzamide
CID 4598718
5-bromo-2-chloro-N-[(2-chloro-4-iodophenyl)carbamothioyl]benzamide
CID 3888641
2-[(5-bromo-2-chlorobenzoyl)carbamothioylamino]-5-iodobenzoic acid
CID 1018720

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-iodo-N-[(3-methylphenyl)carbamothioyl]benzamide?
The IUPAC name of 2-chloro-5-iodo-N-[(3-methylphenyl)carbamothioyl]benzamide (CID 1346186) is 2-chloro-5-iodo-N-[(3-methylphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 2-chloro-5-iodo-N-[(3-methylphenyl)carbamothioyl]benzamide?
The canonical SMILES for 2-chloro-5-iodo-N-[(3-methylphenyl)carbamothioyl]benzamide is Cc1cccc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1.
What is the InChIKey of 2-chloro-5-iodo-N-[(3-methylphenyl)carbamothioyl]benzamide?
The InChIKey is NNNJELIFDSKJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClIN2OS/c1-9-3-2-4-11(7-9)18-15(21)19-14(20)12-8-10(17)5-6-13(12)16/h2-8H,1H3,(H2,18,19,20,21).
What are the key properties of 2-chloro-5-iodo-N-[(3-methylphenyl)carbamothioyl]benzamide?
2-chloro-5-iodo-N-[(3-methylphenyl)carbamothioyl]benzamide has a molecular weight of 430.70 g/mol, XLogP of 4.38, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-iodo-N-[(3-methylphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 1346186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).