N-butyl-6-chloro-1,1-dioxo-4H-thieno[3,2-e][1,2,4]thiadiazin-3-imine

C9H12ClN3O2S2 — CID 135482125

IUPACN-butyl-6-chloro-1,1-dioxo-4H-thieno[3,2-e][1,2,4]thiadiazin-3-imine
SMILESCCCC/N=C1\Nc2cc(Cl)sc2S(=O)(=O)N1
InChIInChI=1S/C9H12ClN3O2S2/c1-2-3-4-11-9-12-6-5-7(10)16-8(6)17(14,15)13-9/h5H,2-4H2,1H3,(H2,11,12,13)
InChIKeyXCEHYAXUGPYFLD-UHFFFAOYSA-N
MW293.80 g/mol
LogP2.26
Rot. Bonds3

About N-butyl-6-chloro-1,1-dioxo-4H-thieno[3,2-e][1,2,4]thiadiazin-3-imine

N-butyl-6-chloro-1,1-dioxo-4H-thieno[3,2-e][1,2,4]thiadiazin-3-imine (PubChem CID 135482125) has the molecular formula C9H12ClN3O2S2 and a molecular weight of 293.80 g/mol. Its IUPAC name is N-butyl-6-chloro-1,1-dioxo-4H-thieno[3,2-e][1,2,4]thiadiazin-3-imine.

Molecular Properties

Compound NameN-butyl-6-chloro-1,1-dioxo-4H-thieno[3,2-e][1,2,4]thiadiazin-3-imine
PubChem CID135482125
Molecular FormulaC9H12ClN3O2S2
Molecular Weight293.80 g/mol
Exact Mass293.01
IUPAC NameN-butyl-6-chloro-1,1-dioxo-4H-thieno[3,2-e][1,2,4]thiadiazin-3-imine
SMILESCCCC/N=C1\Nc2cc(Cl)sc2S(=O)(=O)N1
InChIInChI=1S/C9H12ClN3O2S2/c1-2-3-4-11-9-12-6-5-7(10)16-8(6)17(14,15)13-9/h5H,2-4H2,1H3,(H2,11,12,13)
InChIKeyXCEHYAXUGPYFLD-UHFFFAOYSA-N
XLogP2.26
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-butyl-6,8-dichloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
CID 136924310
2-[(6-chloro-1,1-dioxo-4H-thieno[3,2-e][1,2,4]thiadiazin-3-ylidene)amino]-2-methylpropan-1-ol
CID 135506578
N,7-dibutyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
CID 136924276
3-hexylimino-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-6-amine
CID 141026574
N,N-dimethyl-1,1-dioxo-3-pentylimino-4H-1λ6,2,4-benzothiadiazin-7-amine
CID 136924411
N-butan-2-yl-6-methyl-1,1-dioxo-4H-thieno[3,2-e][1,2,4]thiadiazin-3-imine
CID 135482269
4-N,6-N-dibutyl-1,2,3,5-tetrazinane-4,6-diimine
CID 163513706
2-[2-[(7-chloro-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethoxy]ethanol
CID 136924443
N-[2-[(6,8-dimethyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethyl]acetamide
CID 136924361
2-[(1,1-dioxo-7-pyrrolidin-1-yl-4H-1λ6,2,4-benzothiadiazin-3-ylidene)amino]ethanol
CID 136924400
5-(2-chloro-3-fluorophenyl)-N-(2-fluoroethyl)-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine
CID 155256322
1,1-dioxo-N-prop-2-enyl-4H-1λ6,2,4-benzothiadiazin-3-imine
CID 135452016

Frequently Asked Questions

What is the IUPAC name of N-butyl-6-chloro-1,1-dioxo-4H-thieno[3,2-e][1,2,4]thiadiazin-3-imine?
The IUPAC name of N-butyl-6-chloro-1,1-dioxo-4H-thieno[3,2-e][1,2,4]thiadiazin-3-imine (CID 135482125) is N-butyl-6-chloro-1,1-dioxo-4H-thieno[3,2-e][1,2,4]thiadiazin-3-imine.
What is the SMILES notation for N-butyl-6-chloro-1,1-dioxo-4H-thieno[3,2-e][1,2,4]thiadiazin-3-imine?
The canonical SMILES for N-butyl-6-chloro-1,1-dioxo-4H-thieno[3,2-e][1,2,4]thiadiazin-3-imine is CCCC/N=C1\Nc2cc(Cl)sc2S(=O)(=O)N1.
What is the InChIKey of N-butyl-6-chloro-1,1-dioxo-4H-thieno[3,2-e][1,2,4]thiadiazin-3-imine?
The InChIKey is XCEHYAXUGPYFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O2S2/c1-2-3-4-11-9-12-6-5-7(10)16-8(6)17(14,15)13-9/h5H,2-4H2,1H3,(H2,11,12,13).
What are the key properties of N-butyl-6-chloro-1,1-dioxo-4H-thieno[3,2-e][1,2,4]thiadiazin-3-imine?
N-butyl-6-chloro-1,1-dioxo-4H-thieno[3,2-e][1,2,4]thiadiazin-3-imine has a molecular weight of 293.80 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-chloro-1,1-dioxo-4H-thieno[3,2-e][1,2,4]thiadiazin-3-imine is sourced from PubChem (CID 135482125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).