3a,7a-dihydro-1,2-benzothiazol-7-ylmethanamine

C8H10N2S — CID 112712028

IUPAC3a,7a-dihydro-1,2-benzothiazol-7-ylmethanamine
SMILESNCC1=CC=CC2C=NSC12
InChIInChI=1S/C8H10N2S/c9-4-6-2-1-3-7-5-10-11-8(6)7/h1-3,5,7-8H,4,9H2
InChIKeyVVPWZOQJCJIOMA-UHFFFAOYSA-N
MW166.25 g/mol
LogP1.16
Rot. Bonds1

About 3a,7a-dihydro-1,2-benzothiazol-7-ylmethanamine

3a,7a-dihydro-1,2-benzothiazol-7-ylmethanamine (PubChem CID 112712028) has the molecular formula C8H10N2S and a molecular weight of 166.25 g/mol. Its IUPAC name is 3a,7a-dihydro-1,2-benzothiazol-7-ylmethanamine.

Molecular Properties

Compound Name3a,7a-dihydro-1,2-benzothiazol-7-ylmethanamine
PubChem CID112712028
Molecular FormulaC8H10N2S
Molecular Weight166.25 g/mol
Exact Mass166.06
IUPAC Name3a,7a-dihydro-1,2-benzothiazol-7-ylmethanamine
SMILESNCC1=CC=CC2C=NSC12
InChIInChI=1S/C8H10N2S/c9-4-6-2-1-3-7-5-10-11-8(6)7/h1-3,5,7-8H,4,9H2
InChIKeyVVPWZOQJCJIOMA-UHFFFAOYSA-N
XLogP1.16
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.25
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3a,7a-dihydro-1,2-benzoxazol-7-ylmethanamine
CID 112711875
[7-(aminomethyl)-3a,7a-dihydro-1-benzofuran-2-yl]methanol
CID 112712254
2-(3a,7a-dihydro-1,2-benzothiazol-4-yl)acetic acid
CID 112712917
3,3a,4,4a,8a,8b-hexahydrocyclopenta[b]indol-8-ylmethanamine
CID 67683528
(3-methyl-3H-azepin-7-yl)methanamine
CID 144539781
2-bicyclo[4.4.1]undeca-2,4,6(11),7,9-pentaenylmethanamine
CID 142131681
2-(1,2-dimethyl-3a,7a-dihydroindol-7-yl)ethanamine
CID 112712523
1-(3a,7a-dihydro-1,2-benzothiazol-5-yl)-2-aminoethanone
CID 112712848
1-ethyl-5-methylcyclopenta-1,3-diene;titanium
CID 174586212
tributoxy-(2-propylcyclopenta-2,4-dien-1-yl)silane
CID 70424528
[(1R)-8-ethyl-2-bicyclo[4.2.0]octa-2,4,7-trienyl]oxymethanamine
CID 146482589
2-(hydroxymethyl)-3a,7a-dihydro-1-benzothiophene-7-carbaldehyde
CID 112712834

Frequently Asked Questions

What is the IUPAC name of 3a,7a-dihydro-1,2-benzothiazol-7-ylmethanamine?
The IUPAC name of 3a,7a-dihydro-1,2-benzothiazol-7-ylmethanamine (CID 112712028) is 3a,7a-dihydro-1,2-benzothiazol-7-ylmethanamine.
What is the SMILES notation for 3a,7a-dihydro-1,2-benzothiazol-7-ylmethanamine?
The canonical SMILES for 3a,7a-dihydro-1,2-benzothiazol-7-ylmethanamine is NCC1=CC=CC2C=NSC12.
What is the InChIKey of 3a,7a-dihydro-1,2-benzothiazol-7-ylmethanamine?
The InChIKey is VVPWZOQJCJIOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2S/c9-4-6-2-1-3-7-5-10-11-8(6)7/h1-3,5,7-8H,4,9H2.
What are the key properties of 3a,7a-dihydro-1,2-benzothiazol-7-ylmethanamine?
3a,7a-dihydro-1,2-benzothiazol-7-ylmethanamine has a molecular weight of 166.25 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,7a-dihydro-1,2-benzothiazol-7-ylmethanamine is sourced from PubChem (CID 112712028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).