[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanamine

C15H14N2S2 — CID 43530095

IUPAC[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanamine
SMILESNCc1ccccc1CSc1nc2ccccc2s1
InChIInChI=1S/C15H14N2S2/c16-9-11-5-1-2-6-12(11)10-18-15-17-13-7-3-4-8-14(13)19-15/h1-8H,9-10,16H2
InChIKeyBVOWIINSKHTFAC-UHFFFAOYSA-N
MW286.43 g/mol
LogP4.05
Rot. Bonds4

About [2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanamine

[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanamine (PubChem CID 43530095) has the molecular formula C15H14N2S2 and a molecular weight of 286.43 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanamine.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanamine
PubChem CID43530095
Molecular FormulaC15H14N2S2
Molecular Weight286.43 g/mol
Exact Mass286.06
IUPAC Name[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanamine
SMILESNCc1ccccc1CSc1nc2ccccc2s1
InChIInChI=1S/C15H14N2S2/c16-9-11-5-1-2-6-12(11)10-18-15-17-13-7-3-4-8-14(13)19-15/h1-8H,9-10,16H2
InChIKeyBVOWIINSKHTFAC-UHFFFAOYSA-N
XLogP4.05
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.43
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-fluorophenyl]methanamine
CID 43530097
2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzonitrile
CID 575833
2-(quinolin-2-ylmethylsulfanyl)-1,3-benzothiazole
CID 6919192
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-chloroaniline
CID 62101103
1,3-benzothiazol-2-ylsulfanylmethanethiol
CID 18616061
2-(1,3-benzothiazol-2-ylsulfanylmethyl)pyridin-4-amine
CID 79260065
3-(1,3-benzothiazol-2-ylsulfanylmethyl)-1H-pyrrole-2,5-diol
CID 54251376
2-[(2-bromo-5-iodophenyl)methylsulfanyl]-1,3-benzothiazole
CID 11363202
3-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-fluorobenzenecarboximidamide
CID 107118435
2-(2-methylidenebutylsulfanyl)-1,3-benzothiazole
CID 118036989
4-(1,3-benzothiazol-2-ylsulfanylmethyl)thiadiazol-5-amine
CID 62187667
2-[(5-chloropyrazin-2-yl)methylsulfanyl]-1,3-benzothiazole
CID 103054998

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanamine?
The IUPAC name of [2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanamine (CID 43530095) is [2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanamine.
What is the SMILES notation for [2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanamine?
The canonical SMILES for [2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanamine is NCc1ccccc1CSc1nc2ccccc2s1.
What is the InChIKey of [2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanamine?
The InChIKey is BVOWIINSKHTFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2S2/c16-9-11-5-1-2-6-12(11)10-18-15-17-13-7-3-4-8-14(13)19-15/h1-8H,9-10,16H2.
What are the key properties of [2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanamine?
[2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanamine has a molecular weight of 286.43 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-ylsulfanylmethyl)phenyl]methanamine is sourced from PubChem (CID 43530095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).