5-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]naphthalene-1-carboxamide

C24H19BrN6OS2 — CID 17314369

IUPAC5-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]naphthalene-1-carboxamide
SMILESCCc1nnc2sc(-c3ccc(NC(=S)NC(=O)c4cccc5c(Br)cccc45)c(C)c3)nn12
InChIInChI=1S/C24H19BrN6OS2/c1-3-20-28-29-24-31(20)30-22(34-24)14-10-11-19(13(2)12-14)26-23(33)27-21(32)17-8-4-7-16-15(17)6-5-9-18(16)25/h4-12H,3H2,1-2H3,(H2,26,27,32,33)
InChIKeyHVTYRJBXBXQTKV-UHFFFAOYSA-N
MW551.50 g/mol
LogP5.77
Rot. Bonds4

About 5-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]naphthalene-1-carboxamide

5-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]naphthalene-1-carboxamide (PubChem CID 17314369) has the molecular formula C24H19BrN6OS2 and a molecular weight of 551.50 g/mol. Its IUPAC name is 5-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]naphthalene-1-carboxamide
PubChem CID17314369
Molecular FormulaC24H19BrN6OS2
Molecular Weight551.50 g/mol
Exact Mass550.02
IUPAC Name5-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]naphthalene-1-carboxamide
SMILESCCc1nnc2sc(-c3ccc(NC(=S)NC(=O)c4cccc5c(Br)cccc45)c(C)c3)nn12
InChIInChI=1S/C24H19BrN6OS2/c1-3-20-28-29-24-31(20)30-22(34-24)14-10-11-19(13(2)12-14)26-23(33)27-21(32)17-8-4-7-16-15(17)6-5-9-18(16)25/h4-12H,3H2,1-2H3,(H2,26,27,32,33)
InChIKeyHVTYRJBXBXQTKV-UHFFFAOYSA-N
XLogP5.77
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.50
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[[2-methyl-4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3970551
N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-3-iodobenzamide
CID 17314245
2,4-dichloro-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]benzamide
CID 17112106
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
N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-4-iodobenzamide
CID 17314236
N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-4-methoxybenzamide
CID 17103010
3,5-dibromo-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]-2-methoxybenzamide
CID 3378043
4-bromo-N-[[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]benzamide
CID 3731495
5-bromo-N-[(4-bromo-2-methylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 17112344
2-bromo-N-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 4019988
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
4-[(5-bromonaphthalene-1-carbonyl)carbamothioylamino]-3-methylbenzoic acid
CID 91673644

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]naphthalene-1-carboxamide?
The IUPAC name of 5-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]naphthalene-1-carboxamide (CID 17314369) is 5-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]naphthalene-1-carboxamide.
What is the SMILES notation for 5-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]naphthalene-1-carboxamide?
The canonical SMILES for 5-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]naphthalene-1-carboxamide is CCc1nnc2sc(-c3ccc(NC(=S)NC(=O)c4cccc5c(Br)cccc45)c(C)c3)nn12.
What is the InChIKey of 5-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]naphthalene-1-carboxamide?
The InChIKey is HVTYRJBXBXQTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrN6OS2/c1-3-20-28-29-24-31(20)30-22(34-24)14-10-11-19(13(2)12-14)26-23(33)27-21(32)17-8-4-7-16-15(17)6-5-9-18(16)25/h4-12H,3H2,1-2H3,(H2,26,27,32,33).
What are the key properties of 5-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]naphthalene-1-carboxamide?
5-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]naphthalene-1-carboxamide has a molecular weight of 551.50 g/mol, XLogP of 5.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[[4-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]carbamothioyl]naphthalene-1-carboxamide is sourced from PubChem (CID 17314369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).