5-chloro-N-[(1-methylsulfanylcyclobutyl)methyl]-1,3-benzothiazol-2-amine

C13H15ClN2S2 — CID 114117309

IUPAC5-chloro-N-[(1-methylsulfanylcyclobutyl)methyl]-1,3-benzothiazol-2-amine
SMILESCSC1(CNc2nc3cc(Cl)ccc3s2)CCC1
InChIInChI=1S/C13H15ClN2S2/c1-17-13(5-2-6-13)8-15-12-16-10-7-9(14)3-4-11(10)18-12/h3-4,7H,2,5-6,8H2,1H3,(H,15,16)
InChIKeyNJKTZXWVGSHWKU-UHFFFAOYSA-N
MW298.86 g/mol
LogP4.65
Rot. Bonds4

About 5-chloro-N-[(1-methylsulfanylcyclobutyl)methyl]-1,3-benzothiazol-2-amine

5-chloro-N-[(1-methylsulfanylcyclobutyl)methyl]-1,3-benzothiazol-2-amine (PubChem CID 114117309) has the molecular formula C13H15ClN2S2 and a molecular weight of 298.86 g/mol. Its IUPAC name is 5-chloro-N-[(1-methylsulfanylcyclobutyl)methyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name5-chloro-N-[(1-methylsulfanylcyclobutyl)methyl]-1,3-benzothiazol-2-amine
PubChem CID114117309
Molecular FormulaC13H15ClN2S2
Molecular Weight298.86 g/mol
Exact Mass298.04
IUPAC Name5-chloro-N-[(1-methylsulfanylcyclobutyl)methyl]-1,3-benzothiazol-2-amine
SMILESCSC1(CNc2nc3cc(Cl)ccc3s2)CCC1
InChIInChI=1S/C13H15ClN2S2/c1-17-13(5-2-6-13)8-15-12-16-10-7-9(14)3-4-11(10)18-12/h3-4,7H,2,5-6,8H2,1H3,(H,15,16)
InChIKeyNJKTZXWVGSHWKU-UHFFFAOYSA-N
XLogP4.65
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.86
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]-1,3-benzothiazol-2-amine
CID 114117297
5-chloro-N-(cyclopentylmethyl)-1,3-benzothiazol-2-amine
CID 43371237
4,5-dimethyl-N-[(1-methylsulfanylcyclobutyl)methyl]-1,3-thiazol-2-amine
CID 107268818
5-chloro-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine
CID 102906846
5-chloro-N-(2-cyclohexylethyl)-1,3-benzothiazol-2-amine
CID 63545700
6-chloro-N-[(1-cyclopropylcyclopropyl)methyl]-1,3-benzothiazol-2-amine
CID 114096567
5-chloro-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-1,3-benzothiazol-2-amine
CID 62992189
N-[(4-bromophenyl)methyl]-5-chloro-1,3-benzothiazol-2-amine
CID 54937658
2-[(5-chloro-1,3-benzothiazol-2-yl)amino]acetamide
CID 43306475
2-[(5-chloro-1,3-benzothiazol-2-yl)amino]-N-ethylacetamide
CID 43566527
5-fluoro-N-[(1-methoxycyclobutyl)methyl]-1,3-benzothiazol-2-amine
CID 114119928
5-chloro-N-(2-methylpentan-2-yl)-1,3-benzothiazol-2-amine
CID 113471870

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1-methylsulfanylcyclobutyl)methyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 5-chloro-N-[(1-methylsulfanylcyclobutyl)methyl]-1,3-benzothiazol-2-amine (CID 114117309) is 5-chloro-N-[(1-methylsulfanylcyclobutyl)methyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 5-chloro-N-[(1-methylsulfanylcyclobutyl)methyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 5-chloro-N-[(1-methylsulfanylcyclobutyl)methyl]-1,3-benzothiazol-2-amine is CSC1(CNc2nc3cc(Cl)ccc3s2)CCC1.
What is the InChIKey of 5-chloro-N-[(1-methylsulfanylcyclobutyl)methyl]-1,3-benzothiazol-2-amine?
The InChIKey is NJKTZXWVGSHWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2S2/c1-17-13(5-2-6-13)8-15-12-16-10-7-9(14)3-4-11(10)18-12/h3-4,7H,2,5-6,8H2,1H3,(H,15,16).
What are the key properties of 5-chloro-N-[(1-methylsulfanylcyclobutyl)methyl]-1,3-benzothiazol-2-amine?
5-chloro-N-[(1-methylsulfanylcyclobutyl)methyl]-1,3-benzothiazol-2-amine has a molecular weight of 298.86 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1-methylsulfanylcyclobutyl)methyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 114117309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).