N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-3,4-dimethoxybenzamide

C22H22N6O3S2 — CID 17112144

IUPACN-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-3,4-dimethoxybenzamide
SMILESCCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccc(OC)c(OC)c4)cc3)nn12
InChIInChI=1S/C22H22N6O3S2/c1-4-18-25-26-22-28(18)27-20(33-22)14-7-5-13(6-8-14)12-23-21(32)24-19(29)15-9-10-16(30-2)17(11-15)31-3/h5-11H,4,12H2,1-3H3,(H2,23,24,29,32)
InChIKeyUNSVXKJRMLXDRX-UHFFFAOYSA-N
MW482.59 g/mol
LogP3.24
Rot. Bonds7

About N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-3,4-dimethoxybenzamide

N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-3,4-dimethoxybenzamide (PubChem CID 17112144) has the molecular formula C22H22N6O3S2 and a molecular weight of 482.59 g/mol. Its IUPAC name is N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-3,4-dimethoxybenzamide
PubChem CID17112144
Molecular FormulaC22H22N6O3S2
Molecular Weight482.59 g/mol
Exact Mass482.12
IUPAC NameN-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-3,4-dimethoxybenzamide
SMILESCCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccc(OC)c(OC)c4)cc3)nn12
InChIInChI=1S/C22H22N6O3S2/c1-4-18-25-26-22-28(18)27-20(33-22)14-7-5-13(6-8-14)12-23-21(32)24-19(29)15-9-10-16(30-2)17(11-15)31-3/h5-11H,4,12H2,1-3H3,(H2,23,24,29,32)
InChIKeyUNSVXKJRMLXDRX-UHFFFAOYSA-N
XLogP3.24
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.24
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-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-methoxybenzamide
CID 17314266
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
3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide
CID 17314269
5-chloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 5034588
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
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
3-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methyl]benzamide
CID 25239428
N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17314895
4-ethyl-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]benzamide
CID 3738895
N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]-3,4-dimethylbenzamide
CID 17176814
N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide
CID 17103010
N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methoxyphenyl]benzamide
CID 17176810

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-3,4-dimethoxybenzamide (CID 17112144) is N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-3,4-dimethoxybenzamide is CCc1nnc2sc(-c3ccc(CNC(=S)NC(=O)c4ccc(OC)c(OC)c4)cc3)nn12.
What is the InChIKey of N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-3,4-dimethoxybenzamide?
The InChIKey is UNSVXKJRMLXDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3S2/c1-4-18-25-26-22-28(18)27-20(33-22)14-7-5-13(6-8-14)12-23-21(32)24-19(29)15-9-10-16(30-2)17(11-15)31-3/h5-11H,4,12H2,1-3H3,(H2,23,24,29,32).
What are the key properties of N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-3,4-dimethoxybenzamide?
N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-3,4-dimethoxybenzamide has a molecular weight of 482.59 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]methylcarbamothioyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 17112144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).