N-[(2,4,5-trichlorophenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide

C14H7Cl3N4OS2 — CID 17313864

IUPACN-[(2,4,5-trichlorophenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESO=C(NC(=S)Nc1cc(Cl)c(Cl)cc1Cl)c1ccc2nsnc2c1
InChIInChI=1S/C14H7Cl3N4OS2/c15-7-4-9(17)11(5-8(7)16)18-14(23)19-13(22)6-1-2-10-12(3-6)21-24-20-10/h1-5H,(H2,18,19,22,23)
InChIKeyGVXDYZBQKLQETL-UHFFFAOYSA-N
MW417.73 g/mol
LogP4.78
Rot. Bonds2

About N-[(2,4,5-trichlorophenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide

N-[(2,4,5-trichlorophenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 17313864) has the molecular formula C14H7Cl3N4OS2 and a molecular weight of 417.73 g/mol. Its IUPAC name is N-[(2,4,5-trichlorophenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2,4,5-trichlorophenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID17313864
Molecular FormulaC14H7Cl3N4OS2
Molecular Weight417.73 g/mol
Exact Mass415.91
IUPAC NameN-[(2,4,5-trichlorophenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESO=C(NC(=S)Nc1cc(Cl)c(Cl)cc1Cl)c1ccc2nsnc2c1
InChIInChI=1S/C14H7Cl3N4OS2/c15-7-4-9(17)11(5-8(7)16)18-14(23)19-13(22)6-1-2-10-12(3-6)21-24-20-10/h1-5H,(H2,18,19,22,23)
InChIKeyGVXDYZBQKLQETL-UHFFFAOYSA-N
XLogP4.78
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.73
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 135773271
methyl 2-(2,1,3-benzothiadiazole-5-carbonylcarbamothioylamino)benzoate
CID 17099248
4-fluoro-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide
CID 2281952
N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 17098480
N-[(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 17313422
4-chloro-3-[(3,4-dichlorobenzoyl)carbamothioylamino]benzoic acid
CID 3793222
3-ethoxy-N-[(2,4,5-trichlorophenyl)carbamothioyl]benzamide
CID 4957662
N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 2033808
N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 17336078
3,4-dichloro-N-[(2-fluoro-4-iodophenyl)carbamothioyl]benzamide
CID 17104780
2,4-dichloro-5-[(3-chloro-4-methylbenzoyl)carbamothioylamino]benzoic acid
CID 28687511
N-(4-acetamidophenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 2037551

Frequently Asked Questions

What is the IUPAC name of N-[(2,4,5-trichlorophenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-[(2,4,5-trichlorophenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide (CID 17313864) is N-[(2,4,5-trichlorophenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-[(2,4,5-trichlorophenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-[(2,4,5-trichlorophenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide is O=C(NC(=S)Nc1cc(Cl)c(Cl)cc1Cl)c1ccc2nsnc2c1.
What is the InChIKey of N-[(2,4,5-trichlorophenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is GVXDYZBQKLQETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl3N4OS2/c15-7-4-9(17)11(5-8(7)16)18-14(23)19-13(22)6-1-2-10-12(3-6)21-24-20-10/h1-5H,(H2,18,19,22,23).
What are the key properties of N-[(2,4,5-trichlorophenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide?
N-[(2,4,5-trichlorophenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 417.73 g/mol, XLogP of 4.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4,5-trichlorophenyl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 17313864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).