3-[2-(thian-3-ylmethyl)-1,3-thiazol-5-yl]propan-1-amine

C12H20N2S2 — CID 115091179

IUPAC3-[2-(thian-3-ylmethyl)-1,3-thiazol-5-yl]propan-1-amine
SMILESNCCCc1cnc(CC2CCCSC2)s1
InChIInChI=1S/C12H20N2S2/c13-5-1-4-11-8-14-12(16-11)7-10-3-2-6-15-9-10/h8,10H,1-7,9,13H2
InChIKeyRQEVEUATFNBKFM-UHFFFAOYSA-N
MW256.44 g/mol
LogP2.72
Rot. Bonds5

About 3-[2-(thian-3-ylmethyl)-1,3-thiazol-5-yl]propan-1-amine

3-[2-(thian-3-ylmethyl)-1,3-thiazol-5-yl]propan-1-amine (PubChem CID 115091179) has the molecular formula C12H20N2S2 and a molecular weight of 256.44 g/mol. Its IUPAC name is 3-[2-(thian-3-ylmethyl)-1,3-thiazol-5-yl]propan-1-amine.

Molecular Properties

Compound Name3-[2-(thian-3-ylmethyl)-1,3-thiazol-5-yl]propan-1-amine
PubChem CID115091179
Molecular FormulaC12H20N2S2
Molecular Weight256.44 g/mol
Exact Mass256.11
IUPAC Name3-[2-(thian-3-ylmethyl)-1,3-thiazol-5-yl]propan-1-amine
SMILESNCCCc1cnc(CC2CCCSC2)s1
InChIInChI=1S/C12H20N2S2/c13-5-1-4-11-8-14-12(16-11)7-10-3-2-6-15-9-10/h8,10H,1-7,9,13H2
InChIKeyRQEVEUATFNBKFM-UHFFFAOYSA-N
XLogP2.72
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.44
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(thian-3-ylmethyl)-1,3-thiazol-5-yl]propan-1-amine?
The IUPAC name of 3-[2-(thian-3-ylmethyl)-1,3-thiazol-5-yl]propan-1-amine (CID 115091179) is 3-[2-(thian-3-ylmethyl)-1,3-thiazol-5-yl]propan-1-amine.
What is the SMILES notation for 3-[2-(thian-3-ylmethyl)-1,3-thiazol-5-yl]propan-1-amine?
The canonical SMILES for 3-[2-(thian-3-ylmethyl)-1,3-thiazol-5-yl]propan-1-amine is NCCCc1cnc(CC2CCCSC2)s1.
What is the InChIKey of 3-[2-(thian-3-ylmethyl)-1,3-thiazol-5-yl]propan-1-amine?
The InChIKey is RQEVEUATFNBKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S2/c13-5-1-4-11-8-14-12(16-11)7-10-3-2-6-15-9-10/h8,10H,1-7,9,13H2.
What are the key properties of 3-[2-(thian-3-ylmethyl)-1,3-thiazol-5-yl]propan-1-amine?
3-[2-(thian-3-ylmethyl)-1,3-thiazol-5-yl]propan-1-amine has a molecular weight of 256.44 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(thian-3-ylmethyl)-1,3-thiazol-5-yl]propan-1-amine is sourced from PubChem (CID 115091179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).