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

C18H13FN6OS2 — CID 3274065

IUPAC3-fluoro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
SMILESCc1nnc2sc(-c3ccc(NC(=S)NC(=O)c4cccc(F)c4)cc3)nn12
InChIInChI=1S/C18H13FN6OS2/c1-10-22-23-18-25(10)24-16(28-18)11-5-7-14(8-6-11)20-17(27)21-15(26)12-3-2-4-13(19)9-12/h2-9H,1H3,(H2,20,21,26,27)
InChIKeyUBUSHMLGRAGRQH-UHFFFAOYSA-N
MW412.48 g/mol
LogP3.43
Rot. Bonds3

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

3-fluoro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide (PubChem CID 3274065) has the molecular formula C18H13FN6OS2 and a molecular weight of 412.48 g/mol. Its IUPAC name is 3-fluoro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
PubChem CID3274065
Molecular FormulaC18H13FN6OS2
Molecular Weight412.48 g/mol
Exact Mass412.06
IUPAC Name3-fluoro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
SMILESCc1nnc2sc(-c3ccc(NC(=S)NC(=O)c4cccc(F)c4)cc3)nn12
InChIInChI=1S/C18H13FN6OS2/c1-10-22-23-18-25(10)24-16(28-18)11-5-7-14(8-6-11)20-17(27)21-15(26)12-3-2-4-13(19)9-12/h2-9H,1H3,(H2,20,21,26,27)
InChIKeyUBUSHMLGRAGRQH-UHFFFAOYSA-N
XLogP3.43
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

3-bromo-N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 3285351
4-butoxy-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 3477020
N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]butanamide
CID 3901180
3-fluoro-N-[(4-phenylphenyl)carbamothioyl]benzamide
CID 87472404
3-bromo-4-methoxy-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 3885937
N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-propoxybenzamide
CID 5222492
5-(3-chloro-4-methylphenyl)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17115807
4-bromo-3-methoxy-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-2-carboxamide
CID 17317285
3-butoxy-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 5025664
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-iodo-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 17314244
2,2-dimethyl-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide
CID 953914

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-fluoro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide (CID 3274065) is 3-fluoro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-fluoro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide is Cc1nnc2sc(-c3ccc(NC(=S)NC(=O)c4cccc(F)c4)cc3)nn12.
What is the InChIKey of 3-fluoro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is UBUSHMLGRAGRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN6OS2/c1-10-22-23-18-25(10)24-16(28-18)11-5-7-14(8-6-11)20-17(27)21-15(26)12-3-2-4-13(19)9-12/h2-9H,1H3,(H2,20,21,26,27).
What are the key properties of 3-fluoro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide?
3-fluoro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 412.48 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 3274065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).