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

C20H17N7O4S2 — CID 17112175

IUPAC4-methoxy-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cccc(-c3nn4c(C)nnc4s3)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C20H17N7O4S2/c1-10-13(18-25-26-11(2)23-24-20(26)33-18)5-4-6-14(10)21-19(32)22-17(28)12-7-8-16(31-3)15(9-12)27(29)30/h4-9H,1-3H3,(H2,21,22,28,32)
InChIKeyNQHXKEKUHXYANG-UHFFFAOYSA-N
MW483.54 g/mol
LogP3.51
Rot. Bonds5

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

4-methoxy-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-3-nitrobenzamide (PubChem CID 17112175) has the molecular formula C20H17N7O4S2 and a molecular weight of 483.54 g/mol. Its IUPAC name is 4-methoxy-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methoxy-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-3-nitrobenzamide
PubChem CID17112175
Molecular FormulaC20H17N7O4S2
Molecular Weight483.54 g/mol
Exact Mass483.08
IUPAC Name4-methoxy-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-3-nitrobenzamide
SMILESCOc1ccc(C(=O)NC(=S)Nc2cccc(-c3nn4c(C)nnc4s3)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C20H17N7O4S2/c1-10-13(18-25-26-11(2)23-24-20(26)33-18)5-4-6-14(10)21-19(32)22-17(28)12-7-8-16(31-3)15(9-12)27(29)30/h4-9H,1-3H3,(H2,21,22,28,32)
InChIKeyNQHXKEKUHXYANG-UHFFFAOYSA-N
XLogP3.51
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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
4-ethoxy-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-3-nitrobenzamide
CID 17313811
3-bromo-4-methoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 3261815
N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17103132
4-butoxy-N-[[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 17103050
3-chloro-4-methoxy-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 3504696
3,6-dichloro-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 17315292
4-methoxy-3-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 91673621
5-(2,4-dichlorophenyl)-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]furan-2-carboxamide
CID 17314437
N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-nitrobenzamide
CID 17109869
N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 1339515
3,4,5-trimethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 5172590

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-3-nitrobenzamide?
The IUPAC name of 4-methoxy-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-3-nitrobenzamide (CID 17112175) is 4-methoxy-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-3-nitrobenzamide.
What is the SMILES notation for 4-methoxy-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-3-nitrobenzamide?
The canonical SMILES for 4-methoxy-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-3-nitrobenzamide is COc1ccc(C(=O)NC(=S)Nc2cccc(-c3nn4c(C)nnc4s3)c2C)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-3-nitrobenzamide?
The InChIKey is NQHXKEKUHXYANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O4S2/c1-10-13(18-25-26-11(2)23-24-20(26)33-18)5-4-6-14(10)21-19(32)22-17(28)12-7-8-16(31-3)15(9-12)27(29)30/h4-9H,1-3H3,(H2,21,22,28,32).
What are the key properties of 4-methoxy-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-3-nitrobenzamide?
4-methoxy-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-3-nitrobenzamide has a molecular weight of 483.54 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[[2-methyl-3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-3-nitrobenzamide is sourced from PubChem (CID 17112175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).