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

C15H16N6OS2 — CID 3901180

IUPACN-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1ccc(-c2nn3c(C)nnc3s2)cc1
InChIInChI=1S/C15H16N6OS2/c1-3-4-12(22)17-14(23)16-11-7-5-10(6-8-11)13-20-21-9(2)18-19-15(21)24-13/h5-8H,3-4H2,1-2H3,(H2,16,17,22,23)
InChIKeyKPDAXADYKBQGBB-UHFFFAOYSA-N
MW360.47 g/mol
LogP2.77
Rot. Bonds4

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

N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]butanamide (PubChem CID 3901180) has the molecular formula C15H16N6OS2 and a molecular weight of 360.47 g/mol. Its IUPAC name is N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]butanamide.

Molecular Properties

Compound NameN-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]butanamide
PubChem CID3901180
Molecular FormulaC15H16N6OS2
Molecular Weight360.47 g/mol
Exact Mass360.08
IUPAC NameN-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1ccc(-c2nn3c(C)nnc3s2)cc1
InChIInChI=1S/C15H16N6OS2/c1-3-4-12(22)17-14(23)16-11-7-5-10(6-8-11)13-20-21-9(2)18-19-15(21)24-13/h5-8H,3-4H2,1-2H3,(H2,16,17,22,23)
InChIKeyKPDAXADYKBQGBB-UHFFFAOYSA-N
XLogP2.77
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.47
LogP ≤ 52.77
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

N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]butanamide
CID 3793754
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]-2-phenylacetamide
CID 953912
2,2-dimethyl-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide
CID 953914
3-fluoro-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 3274065
2-(4-chlorophenyl)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
CID 1293785
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
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
N-[[3-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]-2-phenoxyacetamide
CID 4238649
(2S)-2-(2,4-dichlorophenoxy)-N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]propanamide
CID 27089115
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-[[2-methyl-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]acetamide
CID 3878324

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]butanamide?
The IUPAC name of N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]butanamide (CID 3901180) is N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]butanamide.
What is the SMILES notation for N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]butanamide?
The canonical SMILES for N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]butanamide is CCCC(=O)NC(=S)Nc1ccc(-c2nn3c(C)nnc3s2)cc1.
What is the InChIKey of N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]butanamide?
The InChIKey is KPDAXADYKBQGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6OS2/c1-3-4-12(22)17-14(23)16-11-7-5-10(6-8-11)13-20-21-9(2)18-19-15(21)24-13/h5-8H,3-4H2,1-2H3,(H2,16,17,22,23).
What are the key properties of N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]butanamide?
N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]butanamide has a molecular weight of 360.47 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]butanamide is sourced from PubChem (CID 3901180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).