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

C19H15FN6OS2 — CID 22778460

IUPAC2-fluoro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide
SMILESCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccccc4F)cc3)nn12
InChIInChI=1S/C19H15FN6OS2/c1-11-23-24-19-26(11)25-17(29-19)13-8-6-12(7-9-13)10-21-18(28)22-16(27)14-4-2-3-5-15(14)20/h2-9H,10H2,1H3,(H2,21,22,27,28)
InChIKeyUOOKTVULHQRYEM-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.10
Rot. Bonds4

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

2-fluoro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide (PubChem CID 22778460) has the molecular formula C19H15FN6OS2 and a molecular weight of 426.50 g/mol. Its IUPAC name is 2-fluoro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide
PubChem CID22778460
Molecular FormulaC19H15FN6OS2
Molecular Weight426.50 g/mol
Exact Mass426.07
IUPAC Name2-fluoro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide
SMILESCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccccc4F)cc3)nn12
InChIInChI=1S/C19H15FN6OS2/c1-11-23-24-19-26(11)25-17(29-19)13-8-6-12(7-9-13)10-21-18(28)22-16(27)14-4-2-3-5-15(14)20/h2-9H,10H2,1H3,(H2,21,22,27,28)
InChIKeyUOOKTVULHQRYEM-UHFFFAOYSA-N
XLogP3.10
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-fluoro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-4-methyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide
CID 17102939
5-bromo-2-chloro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide
CID 17314215
N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-4-phenylbenzamide
CID 50810865
N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-3-phenylmethoxybenzamide
CID 17113659
5-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]naphthalene-1-carboxamide
CID 17114051
(E)-3-(2,4-dichlorophenyl)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]prop-2-enamide
CID 17112294
2,2-dimethyl-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]propanamide
CID 50811016
4-bromo-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
CID 25247064
5-chloro-2-methoxy-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
CID 50810972
N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-1-benzofuran-2-carboxamide
CID 17103122
N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]-4-propan-2-ylbenzamide
CID 25239328
3-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-methylbenzamide
CID 17102954

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide?
The IUPAC name of 2-fluoro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide (CID 22778460) is 2-fluoro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide?
The canonical SMILES for 2-fluoro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide is Cc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccccc4F)cc3)nn12.
What is the InChIKey of 2-fluoro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide?
The InChIKey is UOOKTVULHQRYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN6OS2/c1-11-23-24-19-26(11)25-17(29-19)13-8-6-12(7-9-13)10-21-18(28)22-16(27)14-4-2-3-5-15(14)20/h2-9H,10H2,1H3,(H2,21,22,27,28).
What are the key properties of 2-fluoro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide?
2-fluoro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide has a molecular weight of 426.50 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]benzamide is sourced from PubChem (CID 22778460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).