1-[4-cyclopropyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]ethanamine

C12H20N2S2 — CID 82436801

IUPAC1-[4-cyclopropyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]ethanamine
SMILESCCCSCc1nc(C2CC2)c(C(C)N)s1
InChIInChI=1S/C12H20N2S2/c1-3-6-15-7-10-14-11(9-4-5-9)12(16-10)8(2)13/h8-9H,3-7,13H2,1-2H3
InChIKeyXLHCUOCPKDOIKG-UHFFFAOYSA-N
MW256.44 g/mol
LogP3.68
Rot. Bonds6

About 1-[4-cyclopropyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]ethanamine

1-[4-cyclopropyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]ethanamine (PubChem CID 82436801) has the molecular formula C12H20N2S2 and a molecular weight of 256.44 g/mol. Its IUPAC name is 1-[4-cyclopropyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]ethanamine.

Molecular Properties

Compound Name1-[4-cyclopropyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]ethanamine
PubChem CID82436801
Molecular FormulaC12H20N2S2
Molecular Weight256.44 g/mol
Exact Mass256.11
IUPAC Name1-[4-cyclopropyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]ethanamine
SMILESCCCSCc1nc(C2CC2)c(C(C)N)s1
InChIInChI=1S/C12H20N2S2/c1-3-6-15-7-10-14-11(9-4-5-9)12(16-10)8(2)13/h8-9H,3-7,13H2,1-2H3
InChIKeyXLHCUOCPKDOIKG-UHFFFAOYSA-N
XLogP3.68
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.44
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-cyclopropyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]ethanamine?
The IUPAC name of 1-[4-cyclopropyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]ethanamine (CID 82436801) is 1-[4-cyclopropyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]ethanamine.
What is the SMILES notation for 1-[4-cyclopropyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]ethanamine?
The canonical SMILES for 1-[4-cyclopropyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]ethanamine is CCCSCc1nc(C2CC2)c(C(C)N)s1.
What is the InChIKey of 1-[4-cyclopropyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]ethanamine?
The InChIKey is XLHCUOCPKDOIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S2/c1-3-6-15-7-10-14-11(9-4-5-9)12(16-10)8(2)13/h8-9H,3-7,13H2,1-2H3.
What are the key properties of 1-[4-cyclopropyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]ethanamine?
1-[4-cyclopropyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]ethanamine has a molecular weight of 256.44 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyclopropyl-2-(propylsulfanylmethyl)-1,3-thiazol-5-yl]ethanamine is sourced from PubChem (CID 82436801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).