N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-methylsulfanylpropan-2-amine

C13H18N2S2 — CID 115721848

IUPACN-[1-(1,3-benzothiazol-2-yl)ethyl]-1-methylsulfanylpropan-2-amine
SMILESCSCC(C)NC(C)c1nc2ccccc2s1
InChIInChI=1S/C13H18N2S2/c1-9(8-16-3)14-10(2)13-15-11-6-4-5-7-12(11)17-13/h4-7,9-10,14H,8H2,1-3H3
InChIKeyRLRFNFMJNHNVHF-UHFFFAOYSA-N
MW266.44 g/mol
LogP3.70
Rot. Bonds5

About N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-methylsulfanylpropan-2-amine

N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-methylsulfanylpropan-2-amine (PubChem CID 115721848) has the molecular formula C13H18N2S2 and a molecular weight of 266.44 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-methylsulfanylpropan-2-amine.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-1-methylsulfanylpropan-2-amine
PubChem CID115721848
Molecular FormulaC13H18N2S2
Molecular Weight266.44 g/mol
Exact Mass266.09
IUPAC NameN-[1-(1,3-benzothiazol-2-yl)ethyl]-1-methylsulfanylpropan-2-amine
SMILESCSCC(C)NC(C)c1nc2ccccc2s1
InChIInChI=1S/C13H18N2S2/c1-9(8-16-3)14-10(2)13-15-11-6-4-5-7-12(11)17-13/h4-7,9-10,14H,8H2,1-3H3
InChIKeyRLRFNFMJNHNVHF-UHFFFAOYSA-N
XLogP3.70
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.44
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-methoxypropan-2-amine
CID 43177919
1-(1,3-benzothiazol-2-yl)-N-(2-methylsulfanylethyl)ethanamine
CID 60672734
(1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-thiophen-2-ylethanamine
CID 81398235
3-[1-(1,3-benzothiazol-2-yl)ethylamino]pentan-1-ol
CID 115723090
N-[1-(1,3-benzothiazol-2-yl)ethyl]but-3-yn-2-amine
CID 114414954
(1R)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine
CID 81405707
N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine
CID 43181009
(1S)-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-pyridin-4-ylethanamine
CID 81405873
2-[1-[2-(1,3-benzothiazol-2-yl)propyldisulfanyl]propan-2-yl]-1,3-benzothiazole
CID 139653481
2-N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 61477091
N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-methylpent-1-yn-3-amine
CID 114202107
2-[1-(1,3-benzothiazol-2-yl)ethylamino]propanamide
CID 43545365

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-methylsulfanylpropan-2-amine?
The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-methylsulfanylpropan-2-amine (CID 115721848) is N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-methylsulfanylpropan-2-amine.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-methylsulfanylpropan-2-amine?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-methylsulfanylpropan-2-amine is CSCC(C)NC(C)c1nc2ccccc2s1.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-methylsulfanylpropan-2-amine?
The InChIKey is RLRFNFMJNHNVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S2/c1-9(8-16-3)14-10(2)13-15-11-6-4-5-7-12(11)17-13/h4-7,9-10,14H,8H2,1-3H3.
What are the key properties of N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-methylsulfanylpropan-2-amine?
N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-methylsulfanylpropan-2-amine has a molecular weight of 266.44 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-2-yl)ethyl]-1-methylsulfanylpropan-2-amine is sourced from PubChem (CID 115721848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).