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

C19H15ClN6OS2 — CID 17102937

IUPAC2-chloro-4-methyl-N-[[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccccc2-c2nn3c(C)nnc3s2)c(Cl)c1
InChIInChI=1S/C19H15ClN6OS2/c1-10-7-8-12(14(20)9-10)16(27)22-18(28)21-15-6-4-3-5-13(15)17-25-26-11(2)23-24-19(26)29-17/h3-9H,1-2H3,(H2,21,22,27,28)
InChIKeyMFMJYMHQBOVRFI-UHFFFAOYSA-N
MW442.96 g/mol
LogP4.25
Rot. Bonds3

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

2-chloro-4-methyl-N-[[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide (PubChem CID 17102937) has the molecular formula C19H15ClN6OS2 and a molecular weight of 442.96 g/mol. Its IUPAC name is 2-chloro-4-methyl-N-[[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-methyl-N-[[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
PubChem CID17102937
Molecular FormulaC19H15ClN6OS2
Molecular Weight442.96 g/mol
Exact Mass442.04
IUPAC Name2-chloro-4-methyl-N-[[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccccc2-c2nn3c(C)nnc3s2)c(Cl)c1
InChIInChI=1S/C19H15ClN6OS2/c1-10-7-8-12(14(20)9-10)16(27)22-18(28)21-15-6-4-3-5-13(15)17-25-26-11(2)23-24-19(26)29-17/h3-9H,1-2H3,(H2,21,22,27,28)
InChIKeyMFMJYMHQBOVRFI-UHFFFAOYSA-N
XLogP4.25
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.96
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-N-[[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 2-chloro-4-methyl-N-[[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide (CID 17102937) is 2-chloro-4-methyl-N-[[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 2-chloro-4-methyl-N-[[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 2-chloro-4-methyl-N-[[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide is Cc1ccc(C(=O)NC(=S)Nc2ccccc2-c2nn3c(C)nnc3s2)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methyl-N-[[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is MFMJYMHQBOVRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN6OS2/c1-10-7-8-12(14(20)9-10)16(27)22-18(28)21-15-6-4-3-5-13(15)17-25-26-11(2)23-24-19(26)29-17/h3-9H,1-2H3,(H2,21,22,27,28).
What are the key properties of 2-chloro-4-methyl-N-[[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide?
2-chloro-4-methyl-N-[[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 442.96 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-N-[[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17102937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).