3,4-dichloro-N-[[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide

C17H10Cl2N6OS2 — CID 3639024

IUPAC3,4-dichloro-N-[[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cccc(-c2nn3cnnc3s2)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H10Cl2N6OS2/c18-12-5-4-9(7-13(12)19)14(26)22-16(27)21-11-3-1-2-10(6-11)15-24-25-8-20-23-17(25)28-15/h1-8H,(H2,21,22,26,27)
InChIKeyZVVZHKYROVMGNU-UHFFFAOYSA-N
MW449.35 g/mol
LogP4.29
Rot. Bonds3

About 3,4-dichloro-N-[[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide

3,4-dichloro-N-[[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide (PubChem CID 3639024) has the molecular formula C17H10Cl2N6OS2 and a molecular weight of 449.35 g/mol. Its IUPAC name is 3,4-dichloro-N-[[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
PubChem CID3639024
Molecular FormulaC17H10Cl2N6OS2
Molecular Weight449.35 g/mol
Exact Mass447.97
IUPAC Name3,4-dichloro-N-[[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1cccc(-c2nn3cnnc3s2)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H10Cl2N6OS2/c18-12-5-4-9(7-13(12)19)14(26)22-16(27)21-11-3-1-2-10(6-11)15-24-25-8-20-23-17(25)28-15/h1-8H,(H2,21,22,26,27)
InChIKeyZVVZHKYROVMGNU-UHFFFAOYSA-N
XLogP4.29
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,4-dichloro-N-[(3-phenylphenyl)carbamothioyl]benzamide
CID 91286283
2,5-dichloro-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 3440915
3,4-dimethyl-N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 3638789
N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide
CID 953377
3,5-dimethoxy-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 4032843
N-[[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-3,4-dimethylbenzamide
CID 17334183
3-bromo-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 3285351
N-[(4-carbamoylphenyl)carbamothioyl]-3,4-dichlorobenzamide
CID 87563673
5-bromo-2-chloro-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 3932323
N-[(3,4-dichlorophenyl)carbamothioyl]-4-phenylbenzamide
CID 2209802
3,4-dichloro-N-[[3-(2-oxochromen-3-yl)phenyl]carbamothioyl]benzamide
CID 17109805
N-[[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 17334307

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide (CID 3639024) is 3,4-dichloro-N-[[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1cccc(-c2nn3cnnc3s2)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is ZVVZHKYROVMGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2N6OS2/c18-12-5-4-9(7-13(12)19)14(26)22-16(27)21-11-3-1-2-10(6-11)15-24-25-8-20-23-17(25)28-15/h1-8H,(H2,21,22,26,27).
What are the key properties of 3,4-dichloro-N-[[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide?
3,4-dichloro-N-[[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 449.35 g/mol, XLogP of 4.29, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 3639024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).