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

C14H14N6OS2 — CID 3793754

IUPACN-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1ccc(-c2nn3cnnc3s2)cc1
InChIInChI=1S/C14H14N6OS2/c1-2-3-11(21)17-13(22)16-10-6-4-9(5-7-10)12-19-20-8-15-18-14(20)23-12/h4-8H,2-3H2,1H3,(H2,16,17,21,22)
InChIKeyNVSWMUSAWXJPEV-UHFFFAOYSA-N
MW346.44 g/mol
LogP2.47
Rot. Bonds4

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

N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]butanamide (PubChem CID 3793754) has the molecular formula C14H14N6OS2 and a molecular weight of 346.44 g/mol. Its IUPAC name is N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]butanamide.

Molecular Properties

Compound NameN-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]butanamide
PubChem CID3793754
Molecular FormulaC14H14N6OS2
Molecular Weight346.44 g/mol
Exact Mass346.07
IUPAC NameN-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]butanamide
SMILESCCCC(=O)NC(=S)Nc1ccc(-c2nn3cnnc3s2)cc1
InChIInChI=1S/C14H14N6OS2/c1-2-3-11(21)17-13(22)16-10-6-4-9(5-7-10)12-19-20-8-15-18-14(20)23-12/h4-8H,2-3H2,1H3,(H2,16,17,21,22)
InChIKeyNVSWMUSAWXJPEV-UHFFFAOYSA-N
XLogP2.47
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]butanamide
CID 3901180
3,5-dimethoxy-N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]benzamide
CID 4032843
N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]pentanamide
CID 17163026
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
N-[(4-anilinophenyl)carbamothioyl]butanamide
CID 916622
N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]formamide
CID 168652646
N-[3-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide
CID 953377
3-methoxy-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 5162115
N-[2-methoxy-5-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]propanamide
CID 17163024
2,5-dichloro-N-[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]benzamide
CID 4679677
N-[(4-nitrophenyl)carbamothioyl]butanamide
CID 3383116
N-[(4-acetamidophenyl)carbamothioyl]pentanamide
CID 4925620

Frequently Asked Questions

What is the IUPAC name of N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]butanamide?
The IUPAC name of N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]butanamide (CID 3793754) is N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]butanamide.
What is the SMILES notation for N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]butanamide?
The canonical SMILES for N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]butanamide is CCCC(=O)NC(=S)Nc1ccc(-c2nn3cnnc3s2)cc1.
What is the InChIKey of N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]butanamide?
The InChIKey is NVSWMUSAWXJPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6OS2/c1-2-3-11(21)17-13(22)16-10-6-4-9(5-7-10)12-19-20-8-15-18-14(20)23-12/h4-8H,2-3H2,1H3,(H2,16,17,21,22).
What are the key properties of N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]butanamide?
N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]butanamide has a molecular weight of 346.44 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-([1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]carbamothioyl]butanamide is sourced from PubChem (CID 3793754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).