3,5-dimethoxy-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide

C19H16N6O3S2 — CID 4032843

IUPAC3,5-dimethoxy-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
SMILESCOc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(-c3nn4cnnc4s3)cc2)c1
InChIInChI=1S/C19H16N6O3S2/c1-27-14-7-12(8-15(9-14)28-2)16(26)22-18(29)21-13-5-3-11(4-6-13)17-24-25-10-20-23-19(25)30-17/h3-10H,1-2H3,(H2,21,22,26,29)
InChIKeyTUIUEQJDCORKBG-UHFFFAOYSA-N
MW440.51 g/mol
LogP3.00
Rot. Bonds5

About 3,5-dimethoxy-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide

3,5-dimethoxy-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide (PubChem CID 4032843) has the molecular formula C19H16N6O3S2 and a molecular weight of 440.51 g/mol. Its IUPAC name is 3,5-dimethoxy-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3,5-dimethoxy-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
PubChem CID4032843
Molecular FormulaC19H16N6O3S2
Molecular Weight440.51 g/mol
Exact Mass440.07
IUPAC Name3,5-dimethoxy-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
SMILESCOc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(-c3nn4cnnc4s3)cc2)c1
InChIInChI=1S/C19H16N6O3S2/c1-27-14-7-12(8-15(9-14)28-2)16(26)22-18(29)21-13-5-3-11(4-6-13)17-24-25-10-20-23-19(25)30-17/h3-10H,1-2H3,(H2,21,22,26,29)
InChIKeyTUIUEQJDCORKBG-UHFFFAOYSA-N
XLogP3.00
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 5162115
N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]butanamide
CID 3793754
N-[[3-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 17334307
3,5-dimethoxy-N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 3919858
3,4-dichloro-N-[[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 3639024
N-[[2-[(3,5-dimethoxybenzoyl)carbamothioylamino]-1,3-benzothiazol-6-yl]carbamothioyl]-3,5-dimethoxybenzamide
CID 5215569
2,3,4,5,6-pentafluoro-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 17219634
3,4,5-trimethoxy-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
CID 25247144
3,5-dimethoxy-N-[[2-(4-methylphenyl)benzotriazol-5-yl]carbamothioyl]benzamide
CID 1276112
2,5-dichloro-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 4679677
4-butoxy-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 3477020
3-fluoro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 3274065

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3,5-dimethoxy-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide (CID 4032843) is 3,5-dimethoxy-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3,5-dimethoxy-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3,5-dimethoxy-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide is COc1cc(OC)cc(C(=O)NC(=S)Nc2ccc(-c3nn4cnnc4s3)cc2)c1.
What is the InChIKey of 3,5-dimethoxy-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide?
The InChIKey is TUIUEQJDCORKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O3S2/c1-27-14-7-12(8-15(9-14)28-2)16(26)22-18(29)21-13-5-3-11(4-6-13)17-24-25-10-20-23-19(25)30-17/h3-10H,1-2H3,(H2,21,22,26,29).
What are the key properties of 3,5-dimethoxy-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide?
3,5-dimethoxy-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide has a molecular weight of 440.51 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4032843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).