2-butyl-[1,2,4]thiadiazolo[4,5-a]benzimidazol-1-one

C12H13N3OS — CID 13034031

IUPAC2-butyl-[1,2,4]thiadiazolo[4,5-a]benzimidazol-1-one
SMILESCCCCn1sc2nc3ccccc3n2c1=O
InChIInChI=1S/C12H13N3OS/c1-2-3-8-14-12(16)15-10-7-5-4-6-9(10)13-11(15)17-14/h4-7H,2-3,8H2,1H3
InChIKeyMVIDVCMJRNZUCO-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.51
Rot. Bonds3

About 2-butyl-[1,2,4]thiadiazolo[4,5-a]benzimidazol-1-one

2-butyl-[1,2,4]thiadiazolo[4,5-a]benzimidazol-1-one (PubChem CID 13034031) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-butyl-[1,2,4]thiadiazolo[4,5-a]benzimidazol-1-one.

Molecular Properties

Compound Name2-butyl-[1,2,4]thiadiazolo[4,5-a]benzimidazol-1-one
PubChem CID13034031
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name2-butyl-[1,2,4]thiadiazolo[4,5-a]benzimidazol-1-one
SMILESCCCCn1sc2nc3ccccc3n2c1=O
InChIInChI=1S/C12H13N3OS/c1-2-3-8-14-12(16)15-10-7-5-4-6-9(10)13-11(15)17-14/h4-7H,2-3,8H2,1H3
InChIKeyMVIDVCMJRNZUCO-UHFFFAOYSA-N
XLogP2.51
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_N_5A(3)', 'substructure': 'N/A'}

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Related Compounds

1-butyl-2-(1-butylbenzimidazol-2-yl)benzimidazole
CID 4014777
1-hexadecyl-3-methylquinoxalin-2-one
CID 57358117
6-butyl-3-methylbenzimidazolo[1,2-a]quinazolin-5-one
CID 154711899
3,10-dihexylbenzo[g]pteridine-2,4-dione
CID 11783901
10-hexyl-3-methylbenzo[g]pteridine-2,4-dione
CID 14430190
1-butyl-2-[5-(1-butylbenzimidazol-2-yl)pyrazin-2-yl]benzimidazole
CID 102420307
1-(3-ethylsulfonylpropyl)-2-methylbenzimidazole
CID 79762327
2-[3,5-bis(1-decylbenzimidazol-2-yl)phenyl]-1-decylbenzimidazole
CID 102531556
3-(4-butyl-3-oxoquinoxalin-2-yl)propanoic acid
CID 2432558
2-propylisoindole-1,3-dione;[1,3]thiazolo[3,2-a]benzimidazole
CID 91314280
1-butyl-3-[(Z)-2-hydroxy-2-phenylethenyl]quinoxalin-2-one
CID 162414456
13,14,27,28-tetraoctyl-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4,6,8,12,14,16,18,20,22,26(30),27-tridecaene-11,25-dione
CID 102494132

Frequently Asked Questions

What is the IUPAC name of 2-butyl-[1,2,4]thiadiazolo[4,5-a]benzimidazol-1-one?
The IUPAC name of 2-butyl-[1,2,4]thiadiazolo[4,5-a]benzimidazol-1-one (CID 13034031) is 2-butyl-[1,2,4]thiadiazolo[4,5-a]benzimidazol-1-one.
What is the SMILES notation for 2-butyl-[1,2,4]thiadiazolo[4,5-a]benzimidazol-1-one?
The canonical SMILES for 2-butyl-[1,2,4]thiadiazolo[4,5-a]benzimidazol-1-one is CCCCn1sc2nc3ccccc3n2c1=O.
What is the InChIKey of 2-butyl-[1,2,4]thiadiazolo[4,5-a]benzimidazol-1-one?
The InChIKey is MVIDVCMJRNZUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-2-3-8-14-12(16)15-10-7-5-4-6-9(10)13-11(15)17-14/h4-7H,2-3,8H2,1H3.
What are the key properties of 2-butyl-[1,2,4]thiadiazolo[4,5-a]benzimidazol-1-one?
2-butyl-[1,2,4]thiadiazolo[4,5-a]benzimidazol-1-one has a molecular weight of 247.32 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-[1,2,4]thiadiazolo[4,5-a]benzimidazol-1-one is sourced from PubChem (CID 13034031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).