[2-(morpholin-4-ylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol

C12H20N2OS2 — CID 82435326

IUPAC[2-(morpholin-4-ylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol
SMILESCC(C)c1nc(CN2CCOCC2)sc1CS
InChIInChI=1S/C12H20N2OS2/c1-9(2)12-10(8-16)17-11(13-12)7-14-3-5-15-6-4-14/h9,16H,3-8H2,1-2H3
InChIKeyXRXVUQQNXKHPCQ-UHFFFAOYSA-N
MW272.44 g/mol
LogP2.53
Rot. Bonds4

About [2-(morpholin-4-ylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol

[2-(morpholin-4-ylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol (PubChem CID 82435326) has the molecular formula C12H20N2OS2 and a molecular weight of 272.44 g/mol. Its IUPAC name is [2-(morpholin-4-ylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol.

Molecular Properties

Compound Name[2-(morpholin-4-ylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol
PubChem CID82435326
Molecular FormulaC12H20N2OS2
Molecular Weight272.44 g/mol
Exact Mass272.10
IUPAC Name[2-(morpholin-4-ylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol
SMILESCC(C)c1nc(CN2CCOCC2)sc1CS
InChIInChI=1S/C12H20N2OS2/c1-9(2)12-10(8-16)17-11(13-12)7-14-3-5-15-6-4-14/h9,16H,3-8H2,1-2H3
InChIKeyXRXVUQQNXKHPCQ-UHFFFAOYSA-N
XLogP2.53
TPSA25.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(morpholin-4-ylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol?
The IUPAC name of [2-(morpholin-4-ylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol (CID 82435326) is [2-(morpholin-4-ylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol.
What is the SMILES notation for [2-(morpholin-4-ylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol?
The canonical SMILES for [2-(morpholin-4-ylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol is CC(C)c1nc(CN2CCOCC2)sc1CS.
What is the InChIKey of [2-(morpholin-4-ylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol?
The InChIKey is XRXVUQQNXKHPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2OS2/c1-9(2)12-10(8-16)17-11(13-12)7-14-3-5-15-6-4-14/h9,16H,3-8H2,1-2H3.
What are the key properties of [2-(morpholin-4-ylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol?
[2-(morpholin-4-ylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol has a molecular weight of 272.44 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(morpholin-4-ylmethyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol is sourced from PubChem (CID 82435326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).