N,N-dimethyl-4-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)aniline

C17H19N2S2+ — CID 58659886

IUPACN,N-dimethyl-4-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)aniline
SMILESCSc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C
InChIInChI=1S/C17H19N2S2/c1-18(2)13-7-5-12(6-8-13)17-19(3)15-10-9-14(20-4)11-16(15)21-17/h5-11H,1-4H3/q+1
InChIKeyASIOVJRLQJNKBG-UHFFFAOYSA-N
MW315.49 g/mol
LogP4.18
Rot. Bonds3

About N,N-dimethyl-4-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)aniline

N,N-dimethyl-4-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)aniline (PubChem CID 58659886) has the molecular formula C17H19N2S2+ and a molecular weight of 315.49 g/mol. Its IUPAC name is N,N-dimethyl-4-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)aniline
PubChem CID58659886
Molecular FormulaC17H19N2S2+
Molecular Weight315.49 g/mol
Exact Mass315.10
IUPAC NameN,N-dimethyl-4-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)aniline
SMILESCSc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C
InChIInChI=1S/C17H19N2S2/c1-18(2)13-7-5-12(6-8-13)17-19(3)15-10-9-14(20-4)11-16(15)21-17/h5-11H,1-4H3/q+1
InChIKeyASIOVJRLQJNKBG-UHFFFAOYSA-N
XLogP4.18
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.49
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline
CID 58659961
N,N-dimethyl-4-(3-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-3-ium-2-yl)aniline
CID 29589
4-[(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline;methane
CID 159160434
N,N-dimethyl-4-[(4-methylsulfanylphenyl)diazenyl]aniline
CID 145427736
6-bromo-3-methyl-2-methylsulfanyl-1,3-benzothiazol-3-ium
CID 171634620
N,N-dimethyl-4-[(1-methyl-2-phenylindeno[1,2-d][1,3]thiazol-1-ium-4-ylidene)methyl]aniline
CID 3711740
4-[(E)-2-(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 18830136
4-(3-fluorophenyl)-N,N-dimethylaniline
CID 54450896
4-[4-(dimethylamino)phenyl]-N,N-dimethylaniline;ethane
CID 91522137
N,N-dimethyl-4-[(E)-2-(3-methylbenzo[f][1,3]benzothiazol-3-ium-2-yl)ethenyl]aniline iodide
CID 19596974
2,3-dimethyl-1,3-benzothiazol-3-ium-6-carboxylate
CID 21043322
N,N-dimethyl-4-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]aniline
CID 91755913

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)aniline?
The IUPAC name of N,N-dimethyl-4-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)aniline (CID 58659886) is N,N-dimethyl-4-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)aniline.
What is the SMILES notation for N,N-dimethyl-4-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)aniline?
The canonical SMILES for N,N-dimethyl-4-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)aniline is CSc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C.
What is the InChIKey of N,N-dimethyl-4-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)aniline?
The InChIKey is ASIOVJRLQJNKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N2S2/c1-18(2)13-7-5-12(6-8-13)17-19(3)15-10-9-14(20-4)11-16(15)21-17/h5-11H,1-4H3/q+1.
What are the key properties of N,N-dimethyl-4-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)aniline?
N,N-dimethyl-4-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)aniline has a molecular weight of 315.49 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(3-methyl-6-methylsulfanyl-1,3-benzothiazol-3-ium-2-yl)aniline is sourced from PubChem (CID 58659886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).