4-bromo-N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1,3-thiazol-2-amine

C13H22BrN3S — CID 79400117

IUPAC4-bromo-N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1,3-thiazol-2-amine
SMILESCC1CCCC(CNc2nc(Br)cs2)(N(C)C)C1
InChIInChI=1S/C13H22BrN3S/c1-10-5-4-6-13(7-10,17(2)3)9-15-12-16-11(14)8-18-12/h8,10H,4-7,9H2,1-3H3,(H,15,16)
InChIKeyZRJFQQDDAGORFL-UHFFFAOYSA-N
MW332.31 g/mol
LogP3.83
Rot. Bonds4

About 4-bromo-N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1,3-thiazol-2-amine

4-bromo-N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1,3-thiazol-2-amine (PubChem CID 79400117) has the molecular formula C13H22BrN3S and a molecular weight of 332.31 g/mol. Its IUPAC name is 4-bromo-N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-bromo-N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1,3-thiazol-2-amine
PubChem CID79400117
Molecular FormulaC13H22BrN3S
Molecular Weight332.31 g/mol
Exact Mass331.07
IUPAC Name4-bromo-N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1,3-thiazol-2-amine
SMILESCC1CCCC(CNc2nc(Br)cs2)(N(C)C)C1
InChIInChI=1S/C13H22BrN3S/c1-10-5-4-6-13(7-10,17(2)3)9-15-12-16-11(14)8-18-12/h8,10H,4-7,9H2,1-3H3,(H,15,16)
InChIKeyZRJFQQDDAGORFL-UHFFFAOYSA-N
XLogP3.83
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-bromo-N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1,3-thiazol-2-amine (CID 79400117) is 4-bromo-N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-bromo-N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-bromo-N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1,3-thiazol-2-amine is CC1CCCC(CNc2nc(Br)cs2)(N(C)C)C1.
What is the InChIKey of 4-bromo-N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1,3-thiazol-2-amine?
The InChIKey is ZRJFQQDDAGORFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3S/c1-10-5-4-6-13(7-10,17(2)3)9-15-12-16-11(14)8-18-12/h8,10H,4-7,9H2,1-3H3,(H,15,16).
What are the key properties of 4-bromo-N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1,3-thiazol-2-amine?
4-bromo-N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1,3-thiazol-2-amine has a molecular weight of 332.31 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 79400117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).