N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)prop-2-en-1-amine

C11H16N2S — CID 82113115

IUPACN-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)prop-2-en-1-amine
SMILESC=CCNCc1nc2c(s1)CCCC2
InChIInChI=1S/C11H16N2S/c1-2-7-12-8-11-13-9-5-3-4-6-10(9)14-11/h2,12H,1,3-8H2
InChIKeyJTNNBCOWMQSOHZ-UHFFFAOYSA-N
MW208.33 g/mol
LogP2.30
Rot. Bonds4

About N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)prop-2-en-1-amine

N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)prop-2-en-1-amine (PubChem CID 82113115) has the molecular formula C11H16N2S and a molecular weight of 208.33 g/mol. Its IUPAC name is N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)prop-2-en-1-amine.

Molecular Properties

Compound NameN-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)prop-2-en-1-amine
PubChem CID82113115
Molecular FormulaC11H16N2S
Molecular Weight208.33 g/mol
Exact Mass208.10
IUPAC NameN-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)prop-2-en-1-amine
SMILESC=CCNCc1nc2c(s1)CCCC2
InChIInChI=1S/C11H16N2S/c1-2-7-12-8-11-13-9-5-3-4-6-10(9)14-11/h2,12H,1,3-8H2
InChIKeyJTNNBCOWMQSOHZ-UHFFFAOYSA-N
XLogP2.30
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-prop-2-enyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 4584055
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)hexan-1-amine
CID 115887221
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)-3-fluoropropan-1-amine
CID 115887949
4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethanamine
CID 3469612
2-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)amino]-N-prop-2-enylpropanamide
CID 71981090
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)-2-methylsulfinylpropan-1-amine
CID 115888067
2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanol
CID 83390528
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)methanesulfonamide
CID 165441927
2-ethyl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole
CID 58541380
4-ethyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)aniline
CID 94282044
2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine;dihydrochloride
CID 47000761
2-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)-N-methylethanamine
CID 4223788

Frequently Asked Questions

What is the IUPAC name of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)prop-2-en-1-amine?
The IUPAC name of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)prop-2-en-1-amine (CID 82113115) is N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)prop-2-en-1-amine.
What is the SMILES notation for N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)prop-2-en-1-amine?
The canonical SMILES for N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)prop-2-en-1-amine is C=CCNCc1nc2c(s1)CCCC2.
What is the InChIKey of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)prop-2-en-1-amine?
The InChIKey is JTNNBCOWMQSOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2S/c1-2-7-12-8-11-13-9-5-3-4-6-10(9)14-11/h2,12H,1,3-8H2.
What are the key properties of N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)prop-2-en-1-amine?
N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)prop-2-en-1-amine has a molecular weight of 208.33 g/mol, XLogP of 2.30, 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-2-ylmethyl)prop-2-en-1-amine is sourced from PubChem (CID 82113115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).