N-[(3-chlorocyclohexyl)methyl]-4,5-dimethyl-1,3-thiazol-2-amine

C12H19ClN2S — CID 106125446

IUPACN-[(3-chlorocyclohexyl)methyl]-4,5-dimethyl-1,3-thiazol-2-amine
SMILESCc1nc(NCC2CCCC(Cl)C2)sc1C
InChIInChI=1S/C12H19ClN2S/c1-8-9(2)16-12(15-8)14-7-10-4-3-5-11(13)6-10/h10-11H,3-7H2,1-2H3,(H,14,15)
InChIKeyKOEDTHAOHQALKY-UHFFFAOYSA-N
MW258.82 g/mol
LogP3.97
Rot. Bonds3

About N-[(3-chlorocyclohexyl)methyl]-4,5-dimethyl-1,3-thiazol-2-amine

N-[(3-chlorocyclohexyl)methyl]-4,5-dimethyl-1,3-thiazol-2-amine (PubChem CID 106125446) has the molecular formula C12H19ClN2S and a molecular weight of 258.82 g/mol. Its IUPAC name is N-[(3-chlorocyclohexyl)methyl]-4,5-dimethyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[(3-chlorocyclohexyl)methyl]-4,5-dimethyl-1,3-thiazol-2-amine
PubChem CID106125446
Molecular FormulaC12H19ClN2S
Molecular Weight258.82 g/mol
Exact Mass258.10
IUPAC NameN-[(3-chlorocyclohexyl)methyl]-4,5-dimethyl-1,3-thiazol-2-amine
SMILESCc1nc(NCC2CCCC(Cl)C2)sc1C
InChIInChI=1S/C12H19ClN2S/c1-8-9(2)16-12(15-8)14-7-10-4-3-5-11(13)6-10/h10-11H,3-7H2,1-2H3,(H,14,15)
InChIKeyKOEDTHAOHQALKY-UHFFFAOYSA-N
XLogP3.97
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.82
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorocyclohexyl)methyl]-4,5-dimethyl-1,3-thiazol-2-amine?
The IUPAC name of N-[(3-chlorocyclohexyl)methyl]-4,5-dimethyl-1,3-thiazol-2-amine (CID 106125446) is N-[(3-chlorocyclohexyl)methyl]-4,5-dimethyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[(3-chlorocyclohexyl)methyl]-4,5-dimethyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[(3-chlorocyclohexyl)methyl]-4,5-dimethyl-1,3-thiazol-2-amine is Cc1nc(NCC2CCCC(Cl)C2)sc1C.
What is the InChIKey of N-[(3-chlorocyclohexyl)methyl]-4,5-dimethyl-1,3-thiazol-2-amine?
The InChIKey is KOEDTHAOHQALKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2S/c1-8-9(2)16-12(15-8)14-7-10-4-3-5-11(13)6-10/h10-11H,3-7H2,1-2H3,(H,14,15).
What are the key properties of N-[(3-chlorocyclohexyl)methyl]-4,5-dimethyl-1,3-thiazol-2-amine?
N-[(3-chlorocyclohexyl)methyl]-4,5-dimethyl-1,3-thiazol-2-amine has a molecular weight of 258.82 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorocyclohexyl)methyl]-4,5-dimethyl-1,3-thiazol-2-amine is sourced from PubChem (CID 106125446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).