3-[2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]ethylsulfanyl]propan-1-ol;hydrochloride

C11H21ClN2OS2 — CID 115616096

IUPAC3-[2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]ethylsulfanyl]propan-1-ol;hydrochloride
SMILESCCc1nc(CNCCSCCCO)cs1.Cl
InChIInChI=1S/C11H20N2OS2.ClH/c1-2-11-13-10(9-16-11)8-12-4-7-15-6-3-5-14;/h9,12,14H,2-8H2,1H3;1H
InChIKeyHRQCNSCQFDHIAO-UHFFFAOYSA-N
MW296.89 g/mol
LogP2.33
Rot. Bonds9

About 3-[2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]ethylsulfanyl]propan-1-ol;hydrochloride

3-[2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]ethylsulfanyl]propan-1-ol;hydrochloride (PubChem CID 115616096) has the molecular formula C11H21ClN2OS2 and a molecular weight of 296.89 g/mol. Its IUPAC name is 3-[2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]ethylsulfanyl]propan-1-ol;hydrochloride.

Molecular Properties

Compound Name3-[2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]ethylsulfanyl]propan-1-ol;hydrochloride
PubChem CID115616096
Molecular FormulaC11H21ClN2OS2
Molecular Weight296.89 g/mol
Exact Mass296.08
IUPAC Name3-[2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]ethylsulfanyl]propan-1-ol;hydrochloride
SMILESCCc1nc(CNCCSCCCO)cs1.Cl
InChIInChI=1S/C11H20N2OS2.ClH/c1-2-11-13-10(9-16-11)8-12-4-7-15-6-3-5-14;/h9,12,14H,2-8H2,1H3;1H
InChIKeyHRQCNSCQFDHIAO-UHFFFAOYSA-N
XLogP2.33
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.89
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]ethanol
CID 60727164
5-[(2-ethyl-1,3-thiazol-4-yl)methylamino]-4,4-dimethylpentan-1-ol
CID 103897555
N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3,3,3-trifluoropropan-1-amine
CID 63226330
6-[(2-ethyl-1,3-thiazol-4-yl)methylamino]hexan-3-ol
CID 115654661
3-[2-[(4-ethylphenyl)methylamino]ethylsulfanyl]propan-1-ol
CID 103649185
N',N'-diethyl-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]ethane-1,2-diamine
CID 60727171
2-(2-ethyl-1,3-thiazol-4-yl)ethanol
CID 55264368
2-[1-[[(2-ethyl-1,3-thiazol-4-yl)methylamino]methyl]cyclopropyl]ethanol
CID 114750165
1-(4-ethylphenyl)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]methanamine
CID 103629573
4-[[(2-ethyl-1,3-thiazol-4-yl)methylamino]methyl]phenol
CID 115603266
[2-[[(2-ethyl-1,3-thiazol-4-yl)methylamino]methyl]phenyl]methanol
CID 110906009
2-(cyclopropylmethoxy)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 103653186

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]ethylsulfanyl]propan-1-ol;hydrochloride?
The IUPAC name of 3-[2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]ethylsulfanyl]propan-1-ol;hydrochloride (CID 115616096) is 3-[2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]ethylsulfanyl]propan-1-ol;hydrochloride.
What is the SMILES notation for 3-[2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]ethylsulfanyl]propan-1-ol;hydrochloride?
The canonical SMILES for 3-[2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]ethylsulfanyl]propan-1-ol;hydrochloride is CCc1nc(CNCCSCCCO)cs1.Cl.
What is the InChIKey of 3-[2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]ethylsulfanyl]propan-1-ol;hydrochloride?
The InChIKey is HRQCNSCQFDHIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2OS2.ClH/c1-2-11-13-10(9-16-11)8-12-4-7-15-6-3-5-14;/h9,12,14H,2-8H2,1H3;1H.
What are the key properties of 3-[2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]ethylsulfanyl]propan-1-ol;hydrochloride?
3-[2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]ethylsulfanyl]propan-1-ol;hydrochloride has a molecular weight of 296.89 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-ethyl-1,3-thiazol-4-yl)methylamino]ethylsulfanyl]propan-1-ol;hydrochloride is sourced from PubChem (CID 115616096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).