N-[4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl(thiolan-3-yl)methyl]propan-2-amine

C15H24N2S2 — CID 107133304

IUPACN-[4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl(thiolan-3-yl)methyl]propan-2-amine
SMILESCC(C)NC(c1nc2c(s1)CCCC2)C1CCSC1
InChIInChI=1S/C15H24N2S2/c1-10(2)16-14(11-7-8-18-9-11)15-17-12-5-3-4-6-13(12)19-15/h10-11,14,16H,3-9H2,1-2H3
InChIKeyKWUQUAWKYVEFCE-UHFFFAOYSA-N
MW296.50 g/mol
LogP3.81
Rot. Bonds4

About N-[4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl(thiolan-3-yl)methyl]propan-2-amine

N-[4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl(thiolan-3-yl)methyl]propan-2-amine (PubChem CID 107133304) has the molecular formula C15H24N2S2 and a molecular weight of 296.50 g/mol. Its IUPAC name is N-[4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl(thiolan-3-yl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl(thiolan-3-yl)methyl]propan-2-amine
PubChem CID107133304
Molecular FormulaC15H24N2S2
Molecular Weight296.50 g/mol
Exact Mass296.14
IUPAC NameN-[4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl(thiolan-3-yl)methyl]propan-2-amine
SMILESCC(C)NC(c1nc2c(s1)CCCC2)C1CCSC1
InChIInChI=1S/C15H24N2S2/c1-10(2)16-14(11-7-8-18-9-11)15-17-12-5-3-4-6-13(12)19-15/h10-11,14,16H,3-9H2,1-2H3
InChIKeyKWUQUAWKYVEFCE-UHFFFAOYSA-N
XLogP3.81
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.50
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl(thiolan-3-yl)methyl]propan-2-amine?
The IUPAC name of N-[4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl(thiolan-3-yl)methyl]propan-2-amine (CID 107133304) is N-[4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl(thiolan-3-yl)methyl]propan-2-amine.
What is the SMILES notation for N-[4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl(thiolan-3-yl)methyl]propan-2-amine?
The canonical SMILES for N-[4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl(thiolan-3-yl)methyl]propan-2-amine is CC(C)NC(c1nc2c(s1)CCCC2)C1CCSC1.
What is the InChIKey of N-[4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl(thiolan-3-yl)methyl]propan-2-amine?
The InChIKey is KWUQUAWKYVEFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2S2/c1-10(2)16-14(11-7-8-18-9-11)15-17-12-5-3-4-6-13(12)19-15/h10-11,14,16H,3-9H2,1-2H3.
What are the key properties of N-[4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl(thiolan-3-yl)methyl]propan-2-amine?
N-[4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl(thiolan-3-yl)methyl]propan-2-amine has a molecular weight of 296.50 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl(thiolan-3-yl)methyl]propan-2-amine is sourced from PubChem (CID 107133304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).