4-chloro-1-(4,4-dimethylthian-3-yl)-3-methylpyrazol-5-amine

C11H18ClN3S — CID 79948547

IUPAC4-chloro-1-(4,4-dimethylthian-3-yl)-3-methylpyrazol-5-amine
SMILESCc1nn(C2CSCCC2(C)C)c(N)c1Cl
InChIInChI=1S/C11H18ClN3S/c1-7-9(12)10(13)15(14-7)8-6-16-5-4-11(8,2)3/h8H,4-6,13H2,1-3H3
InChIKeyRTHYUZUVLHTPBZ-UHFFFAOYSA-N
MW259.81 g/mol
LogP3.13
Rot. Bonds1

About 4-chloro-1-(4,4-dimethylthian-3-yl)-3-methylpyrazol-5-amine

4-chloro-1-(4,4-dimethylthian-3-yl)-3-methylpyrazol-5-amine (PubChem CID 79948547) has the molecular formula C11H18ClN3S and a molecular weight of 259.81 g/mol. Its IUPAC name is 4-chloro-1-(4,4-dimethylthian-3-yl)-3-methylpyrazol-5-amine.

Molecular Properties

Compound Name4-chloro-1-(4,4-dimethylthian-3-yl)-3-methylpyrazol-5-amine
PubChem CID79948547
Molecular FormulaC11H18ClN3S
Molecular Weight259.81 g/mol
Exact Mass259.09
IUPAC Name4-chloro-1-(4,4-dimethylthian-3-yl)-3-methylpyrazol-5-amine
SMILESCc1nn(C2CSCCC2(C)C)c(N)c1Cl
InChIInChI=1S/C11H18ClN3S/c1-7-9(12)10(13)15(14-7)8-6-16-5-4-11(8,2)3/h8H,4-6,13H2,1-3H3
InChIKeyRTHYUZUVLHTPBZ-UHFFFAOYSA-N
XLogP3.13
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.81
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(4,4-dimethylthian-3-yl)-3-methylpyrazol-5-amine?
The IUPAC name of 4-chloro-1-(4,4-dimethylthian-3-yl)-3-methylpyrazol-5-amine (CID 79948547) is 4-chloro-1-(4,4-dimethylthian-3-yl)-3-methylpyrazol-5-amine.
What is the SMILES notation for 4-chloro-1-(4,4-dimethylthian-3-yl)-3-methylpyrazol-5-amine?
The canonical SMILES for 4-chloro-1-(4,4-dimethylthian-3-yl)-3-methylpyrazol-5-amine is Cc1nn(C2CSCCC2(C)C)c(N)c1Cl.
What is the InChIKey of 4-chloro-1-(4,4-dimethylthian-3-yl)-3-methylpyrazol-5-amine?
The InChIKey is RTHYUZUVLHTPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3S/c1-7-9(12)10(13)15(14-7)8-6-16-5-4-11(8,2)3/h8H,4-6,13H2,1-3H3.
What are the key properties of 4-chloro-1-(4,4-dimethylthian-3-yl)-3-methylpyrazol-5-amine?
4-chloro-1-(4,4-dimethylthian-3-yl)-3-methylpyrazol-5-amine has a molecular weight of 259.81 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(4,4-dimethylthian-3-yl)-3-methylpyrazol-5-amine is sourced from PubChem (CID 79948547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).