N-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-ylmethyl)propan-1-amine;hydrochloride

C11H19ClN2S — CID 3059964

IUPACN-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-ylmethyl)propan-1-amine;hydrochloride
SMILESCCCNCC1CCc2ncsc2C1.Cl
InChIInChI=1S/C11H18N2S.ClH/c1-2-5-12-7-9-3-4-10-11(6-9)14-8-13-10;/h8-9,12H,2-7H2,1H3;1H
InChIKeyHTYBZKNDZXVOAI-UHFFFAOYSA-N
MW246.81 g/mol
LogP2.67
Rot. Bonds4

About N-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-ylmethyl)propan-1-amine;hydrochloride

N-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-ylmethyl)propan-1-amine;hydrochloride (PubChem CID 3059964) has the molecular formula C11H19ClN2S and a molecular weight of 246.81 g/mol. Its IUPAC name is N-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-ylmethyl)propan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-ylmethyl)propan-1-amine;hydrochloride
PubChem CID3059964
Molecular FormulaC11H19ClN2S
Molecular Weight246.81 g/mol
Exact Mass246.10
IUPAC NameN-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-ylmethyl)propan-1-amine;hydrochloride
SMILESCCCNCC1CCc2ncsc2C1.Cl
InChIInChI=1S/C11H18N2S.ClH/c1-2-5-12-7-9-3-4-10-11(6-9)14-8-13-10;/h8-9,12H,2-7H2,1H3;1H
InChIKeyHTYBZKNDZXVOAI-UHFFFAOYSA-N
XLogP2.67
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.81
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Etrabamine
CID 68895
Manozodil
CID 72110
5-Benzothiazolemethanamine, 4,5,6,7-tetrahydro-N,2-dimethyl-, hydrochloride (1:?)
CID 198580
1-(4,5,6,7-Tetrahydro-1,3-benzothiazol-4-yl)methanamine--hydrogen chloride (1/1)
CID 3059950
4-Benzothiazolemethanamine, 4,5,6,7-tetrahydro-N-methyl-, hydrochloride
CID 3059952
4-Benzothiazolemethanamine, 4,5,6,7-tetrahydro-2-methyl-, hydrochloride (1:?)
CID 3059954
N-Methyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)methanamine--hydrogen chloride (1/1)
CID 3059956
6-Benzothiazolemethanamine, 4,5,6,7-tetrahydro-N,2-dimethyl-, hydrochloride
CID 3059958
1-(4,5,6,7-Tetrahydro-1,3-benzothiazol-6-yl)methanamine--hydrogen chloride (1/1)
CID 3059960
6-Benzothiazolemethanamine, 4,5,6,7-tetrahydro-N,2-diethyl-, hydrochloride
CID 3059962
1-(2-Butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-4-yl)-N-methylmethanamine--hydrogen chloride (1/1)
CID 3059966
1-(2-Butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl)-N-methylmethanamine--hydrogen chloride (1/1)
CID 3059968

Frequently Asked Questions

What is the IUPAC name of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-ylmethyl)propan-1-amine;hydrochloride?
The IUPAC name of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-ylmethyl)propan-1-amine;hydrochloride (CID 3059964) is N-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-ylmethyl)propan-1-amine;hydrochloride.
What is the SMILES notation for N-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-ylmethyl)propan-1-amine;hydrochloride?
The canonical SMILES for N-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-ylmethyl)propan-1-amine;hydrochloride is CCCNCC1CCc2ncsc2C1.Cl.
What is the InChIKey of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-ylmethyl)propan-1-amine;hydrochloride?
The InChIKey is HTYBZKNDZXVOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2S.ClH/c1-2-5-12-7-9-3-4-10-11(6-9)14-8-13-10;/h8-9,12H,2-7H2,1H3;1H.
What are the key properties of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-ylmethyl)propan-1-amine;hydrochloride?
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-ylmethyl)propan-1-amine;hydrochloride has a molecular weight of 246.81 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5,6,7-tetrahydro-1,3-benzothiazol-6-ylmethyl)propan-1-amine;hydrochloride is sourced from PubChem (CID 3059964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).