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

C15H9ClF3IN2OS — CID 2205811

IUPAC2-chloro-5-iodo-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1cc(I)ccc1Cl
InChIInChI=1S/C15H9ClF3IN2OS/c16-12-5-4-9(20)7-11(12)13(23)22-14(24)21-10-3-1-2-8(6-10)15(17,18)19/h1-7H,(H2,21,22,23,24)
InChIKeyLTVWNBDMCXIOKQ-UHFFFAOYSA-N
MW484.67 g/mol
LogP5.09
Rot. Bonds2

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

2-chloro-5-iodo-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide (PubChem CID 2205811) has the molecular formula C15H9ClF3IN2OS and a molecular weight of 484.67 g/mol. Its IUPAC name is 2-chloro-5-iodo-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-iodo-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
PubChem CID2205811
Molecular FormulaC15H9ClF3IN2OS
Molecular Weight484.67 g/mol
Exact Mass483.91
IUPAC Name2-chloro-5-iodo-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1cc(I)ccc1Cl
InChIInChI=1S/C15H9ClF3IN2OS/c16-12-5-4-9(20)7-11(12)13(23)22-14(24)21-10-3-1-2-8(6-10)15(17,18)19/h1-7H,(H2,21,22,23,24)
InChIKeyLTVWNBDMCXIOKQ-UHFFFAOYSA-N
XLogP5.09
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.67
LogP ≤ 55.09
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-methylphenyl)carbamothioyl]benzamide
CID 1346186
2,6-dichloro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 139070486
4-fluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 1231329
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
5-amino-2-chloro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 28543225
2-(2-methoxyethoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17197845
2-chloro-N-[(2,4-dichlorophenyl)carbamothioyl]-5-iodobenzamide
CID 2202064
N-[(2-carbamoylphenyl)carbamothioyl]-2-chloro-5-iodobenzamide
CID 1305548
4-ethyl-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17099913
5-bromo-2-chloro-N-[[4-iodo-2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 3506644
2-chloro-5-iodo-N-[(5-iodo-2-pyridinyl)carbamothioyl]benzamide
CID 4504034
2-chloro-N-[[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]carbamothioyl]-5-iodobenzamide
CID 17318345

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-iodo-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-chloro-5-iodo-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide (CID 2205811) is 2-chloro-5-iodo-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-chloro-5-iodo-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-chloro-5-iodo-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1cc(I)ccc1Cl.
What is the InChIKey of 2-chloro-5-iodo-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The InChIKey is LTVWNBDMCXIOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3IN2OS/c16-12-5-4-9(20)7-11(12)13(23)22-14(24)21-10-3-1-2-8(6-10)15(17,18)19/h1-7H,(H2,21,22,23,24).
What are the key properties of 2-chloro-5-iodo-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
2-chloro-5-iodo-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide has a molecular weight of 484.67 g/mol, XLogP of 5.09, 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-(trifluoromethyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 2205811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).