4-methylsulfanyl-1-(4-methyl-1,3-thiazol-2-yl)-N-propan-2-ylbutan-1-amine

C12H22N2S2 — CID 103089596

IUPAC4-methylsulfanyl-1-(4-methyl-1,3-thiazol-2-yl)-N-propan-2-ylbutan-1-amine
SMILESCSCCCC(NC(C)C)c1nc(C)cs1
InChIInChI=1S/C12H22N2S2/c1-9(2)13-11(6-5-7-15-4)12-14-10(3)8-16-12/h8-9,11,13H,5-7H2,1-4H3
InChIKeyKJGUYGNVBYDDSA-UHFFFAOYSA-N
MW258.46 g/mol
LogP3.63
Rot. Bonds7

About 4-methylsulfanyl-1-(4-methyl-1,3-thiazol-2-yl)-N-propan-2-ylbutan-1-amine

4-methylsulfanyl-1-(4-methyl-1,3-thiazol-2-yl)-N-propan-2-ylbutan-1-amine (PubChem CID 103089596) has the molecular formula C12H22N2S2 and a molecular weight of 258.46 g/mol. Its IUPAC name is 4-methylsulfanyl-1-(4-methyl-1,3-thiazol-2-yl)-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name4-methylsulfanyl-1-(4-methyl-1,3-thiazol-2-yl)-N-propan-2-ylbutan-1-amine
PubChem CID103089596
Molecular FormulaC12H22N2S2
Molecular Weight258.46 g/mol
Exact Mass258.12
IUPAC Name4-methylsulfanyl-1-(4-methyl-1,3-thiazol-2-yl)-N-propan-2-ylbutan-1-amine
SMILESCSCCCC(NC(C)C)c1nc(C)cs1
InChIInChI=1S/C12H22N2S2/c1-9(2)13-11(6-5-7-15-4)12-14-10(3)8-16-12/h8-9,11,13H,5-7H2,1-4H3
InChIKeyKJGUYGNVBYDDSA-UHFFFAOYSA-N
XLogP3.63
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.46
LogP ≤ 53.63
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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Related Compounds

N-(2-methylsulfanylethyl)-1-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 104579189
N-[1-(4-methyl-1,3-thiazol-2-yl)propyl]butan-2-amine
CID 115717784
3-methylsulfanyl-N-propan-2-yl-1-(1,3-thiazol-2-yl)propan-1-amine
CID 61334807
3-ethylsulfanyl-N-propan-2-yl-1-(4-propan-2-yl-1,3-thiazol-2-yl)propan-1-amine
CID 116504477
N-[1-(4-methyl-1,3-thiazol-2-yl)pentyl]cyclopropanamine
CID 61335257
N-methyl-3-methylsulfanyl-1-(4-propan-2-yl-1,3-thiazol-2-yl)propan-1-amine
CID 61331155
4-methyl-2-pentan-2-yl-1,3-thiazole
CID 138644100
ethyl 2-(4-methyl-1,3-thiazol-2-yl)-2-(propan-2-ylamino)acetate
CID 104770610
N-propan-2-yl-1-(4-propan-2-yl-1,3-thiazol-2-yl)propan-1-amine
CID 61333650
2-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)propyl]butan-1-amine
CID 115887446
N-[(4-fluorophenyl)-(4-methyl-1,3-thiazol-2-yl)methyl]propan-2-amine
CID 61335982
1-(4-methyl-1,3-thiazol-2-yl)ethanamine;hydrochloride
CID 73012335

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-1-(4-methyl-1,3-thiazol-2-yl)-N-propan-2-ylbutan-1-amine?
The IUPAC name of 4-methylsulfanyl-1-(4-methyl-1,3-thiazol-2-yl)-N-propan-2-ylbutan-1-amine (CID 103089596) is 4-methylsulfanyl-1-(4-methyl-1,3-thiazol-2-yl)-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 4-methylsulfanyl-1-(4-methyl-1,3-thiazol-2-yl)-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 4-methylsulfanyl-1-(4-methyl-1,3-thiazol-2-yl)-N-propan-2-ylbutan-1-amine is CSCCCC(NC(C)C)c1nc(C)cs1.
What is the InChIKey of 4-methylsulfanyl-1-(4-methyl-1,3-thiazol-2-yl)-N-propan-2-ylbutan-1-amine?
The InChIKey is KJGUYGNVBYDDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S2/c1-9(2)13-11(6-5-7-15-4)12-14-10(3)8-16-12/h8-9,11,13H,5-7H2,1-4H3.
What are the key properties of 4-methylsulfanyl-1-(4-methyl-1,3-thiazol-2-yl)-N-propan-2-ylbutan-1-amine?
4-methylsulfanyl-1-(4-methyl-1,3-thiazol-2-yl)-N-propan-2-ylbutan-1-amine has a molecular weight of 258.46 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-1-(4-methyl-1,3-thiazol-2-yl)-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 103089596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).