2,6-dichloro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide

C15H9Cl2F3N2OS — CID 139070486

IUPAC2,6-dichloro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1c(Cl)cccc1Cl
InChIInChI=1S/C15H9Cl2F3N2OS/c16-10-5-2-6-11(17)12(10)13(23)22-14(24)21-9-4-1-3-8(7-9)15(18,19)20/h1-7H,(H2,21,22,23,24)
InChIKeyJYDDMKXDZDJAOC-UHFFFAOYSA-N
MW393.22 g/mol
LogP5.14
Rot. Bonds2

About 2,6-dichloro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide

2,6-dichloro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide (PubChem CID 139070486) has the molecular formula C15H9Cl2F3N2OS and a molecular weight of 393.22 g/mol. Its IUPAC name is 2,6-dichloro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
PubChem CID139070486
Molecular FormulaC15H9Cl2F3N2OS
Molecular Weight393.22 g/mol
Exact Mass391.98
IUPAC Name2,6-dichloro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1c(Cl)cccc1Cl
InChIInChI=1S/C15H9Cl2F3N2OS/c16-10-5-2-6-11(17)12(10)13(23)22-14(24)21-9-4-1-3-8(7-9)15(18,19)20/h1-7H,(H2,21,22,23,24)
InChIKeyJYDDMKXDZDJAOC-UHFFFAOYSA-N
XLogP5.14
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.22
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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
4-fluoro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 1231329
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
N-[3,5-bis(trifluoromethyl)phenyl]-2,6-dichlorobenzamide
CID 134094337
4-ethyl-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17099913
3-[3-(2-chlorophenyl)propanoylcarbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26168311
3-[(4-bromobenzoyl)carbamothioylamino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 54791617
4-(phenylcarbamothioylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 28639160
methyl 4-oxo-4-[[3-(trifluoromethyl)phenyl]carbamothioylamino]butanoate
CID 17197808
2-(2-methoxyethoxy)-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17197845
1-(2-chloro-5-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 53489485
2-chloro-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 3609395

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2,6-dichloro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide (CID 139070486) is 2,6-dichloro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2,6-dichloro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2,6-dichloro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1cccc(C(F)(F)F)c1)c1c(Cl)cccc1Cl.
What is the InChIKey of 2,6-dichloro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
The InChIKey is JYDDMKXDZDJAOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2F3N2OS/c16-10-5-2-6-11(17)12(10)13(23)22-14(24)21-9-4-1-3-8(7-9)15(18,19)20/h1-7H,(H2,21,22,23,24).
What are the key properties of 2,6-dichloro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide?
2,6-dichloro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide has a molecular weight of 393.22 g/mol, XLogP of 5.14, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 139070486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).