3-[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]-2-methylsulfanylbutan-1-ol

C13H24N2OS2 — CID 106160624

IUPAC3-[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)NCc1nc(C(C)(C)C)cs1
InChIInChI=1S/C13H24N2OS2/c1-9(10(7-16)17-5)14-6-12-15-11(8-18-12)13(2,3)4/h8-10,14,16H,6-7H2,1-5H3
InChIKeyUKQIRVNOBCJYLW-UHFFFAOYSA-N
MW288.48 g/mol
LogP2.64
Rot. Bonds6

About 3-[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]-2-methylsulfanylbutan-1-ol

3-[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]-2-methylsulfanylbutan-1-ol (PubChem CID 106160624) has the molecular formula C13H24N2OS2 and a molecular weight of 288.48 g/mol. Its IUPAC name is 3-[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]-2-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]-2-methylsulfanylbutan-1-ol
PubChem CID106160624
Molecular FormulaC13H24N2OS2
Molecular Weight288.48 g/mol
Exact Mass288.13
IUPAC Name3-[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]-2-methylsulfanylbutan-1-ol
SMILESCSC(CO)C(C)NCc1nc(C(C)(C)C)cs1
InChIInChI=1S/C13H24N2OS2/c1-9(10(7-16)17-5)14-6-12-15-11(8-18-12)13(2,3)4/h8-10,14,16H,6-7H2,1-5H3
InChIKeyUKQIRVNOBCJYLW-UHFFFAOYSA-N
XLogP2.64
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.48
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]-2-methylsulfanylbutan-1-ol
CID 103685009
N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methylpropan-1-amine
CID 62922160
2-methylsulfanyl-3-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methylamino]butan-1-ol
CID 111440333
4-(4-tert-butyl-1,3-thiazol-2-yl)-2-methylbutan-1-ol
CID 79817868
(1R)-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81348339
1-(4-tert-butyl-1,3-thiazol-2-yl)-N-(2-methylpropoxy)methanamine
CID 82714724
(1R)-N-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-1-(2-chlorophenyl)ethanamine
CID 81377100
3-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylamino]-2-methylsulfanylbutan-1-ol
CID 103685135
3-[(2,5-dimethylpyrazol-3-yl)methylamino]-2-methylsulfanylbutan-1-ol
CID 106160757
2-[1-[[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]methyl]cyclopropyl]ethanol
CID 114756582
5-(4-tert-butyl-1,3-thiazol-2-yl)pentan-2-ol
CID 79818088
3-amino-1-(4-tert-butyl-1,3-thiazol-2-yl)butan-2-one
CID 116551747

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]-2-methylsulfanylbutan-1-ol?
The IUPAC name of 3-[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]-2-methylsulfanylbutan-1-ol (CID 106160624) is 3-[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]-2-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]-2-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]-2-methylsulfanylbutan-1-ol is CSC(CO)C(C)NCc1nc(C(C)(C)C)cs1.
What is the InChIKey of 3-[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]-2-methylsulfanylbutan-1-ol?
The InChIKey is UKQIRVNOBCJYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2OS2/c1-9(10(7-16)17-5)14-6-12-15-11(8-18-12)13(2,3)4/h8-10,14,16H,6-7H2,1-5H3.
What are the key properties of 3-[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]-2-methylsulfanylbutan-1-ol?
3-[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]-2-methylsulfanylbutan-1-ol has a molecular weight of 288.48 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butyl-1,3-thiazol-2-yl)methylamino]-2-methylsulfanylbutan-1-ol is sourced from PubChem (CID 106160624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).