N-[(1-methylsulfanylcyclopropyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine

C12H14N2O2S2 — CID 136872422

IUPACN-[(1-methylsulfanylcyclopropyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESCSC1(C/N=C2\NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C12H14N2O2S2/c1-17-12(6-7-12)8-13-11-9-4-2-3-5-10(9)18(15,16)14-11/h2-5H,6-8H2,1H3,(H,13,14)
InChIKeyNAVURYJXGCQEJE-UHFFFAOYSA-N
MW282.39 g/mol
LogP1.62
Rot. Bonds3

About N-[(1-methylsulfanylcyclopropyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine

N-[(1-methylsulfanylcyclopropyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine (PubChem CID 136872422) has the molecular formula C12H14N2O2S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is N-[(1-methylsulfanylcyclopropyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine.

Molecular Properties

Compound NameN-[(1-methylsulfanylcyclopropyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine
PubChem CID136872422
Molecular FormulaC12H14N2O2S2
Molecular Weight282.39 g/mol
Exact Mass282.05
IUPAC NameN-[(1-methylsulfanylcyclopropyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESCSC1(C/N=C2\NS(=O)(=O)c3ccccc32)CC1
InChIInChI=1S/C12H14N2O2S2/c1-17-12(6-7-12)8-13-11-9-4-2-3-5-10(9)18(15,16)14-11/h2-5H,6-8H2,1H3,(H,13,14)
InChIKeyNAVURYJXGCQEJE-UHFFFAOYSA-N
XLogP1.62
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(2-methylpropyl)cyclopropyl]methyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 137248306
N-(cyclopropylmethyl)-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135914900
1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine
CID 135452609
N-benzyl-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135401644
1,1-dioxo-N-(thian-4-ylmethyl)-1,2-benzothiazol-3-imine
CID 136966116
1,1-dioxo-N-[[(15S)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl]-1,2-benzothiazol-3-imine
CID 135897522
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1,1-difluoropropan-2-ol
CID 136794774
2-[[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]methyl]-2-ethylbutan-1-ol
CID 136713679
N-cyclooctyl-1,1-dioxo-1,2-benzothiazol-3-imine
CID 135935028
N-(4-bromopentan-2-yl)-1,1-dioxo-1,2-benzothiazol-3-imine
CID 136755489
N-(1-adamantyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 135954932
N-[2-(1-methylpyrazol-4-yl)ethyl]-1,1-dioxo-1,2-benzothiazol-3-imine
CID 136924671

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylsulfanylcyclopropyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
The IUPAC name of N-[(1-methylsulfanylcyclopropyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine (CID 136872422) is N-[(1-methylsulfanylcyclopropyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine.
What is the SMILES notation for N-[(1-methylsulfanylcyclopropyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
The canonical SMILES for N-[(1-methylsulfanylcyclopropyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine is CSC1(C/N=C2\NS(=O)(=O)c3ccccc32)CC1.
What is the InChIKey of N-[(1-methylsulfanylcyclopropyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
The InChIKey is NAVURYJXGCQEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S2/c1-17-12(6-7-12)8-13-11-9-4-2-3-5-10(9)18(15,16)14-11/h2-5H,6-8H2,1H3,(H,13,14).
What are the key properties of N-[(1-methylsulfanylcyclopropyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine?
N-[(1-methylsulfanylcyclopropyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine has a molecular weight of 282.39 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylsulfanylcyclopropyl)methyl]-1,1-dioxo-1,2-benzothiazol-3-imine is sourced from PubChem (CID 136872422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).