4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-methyl-1,3-thiazol-2-amine

C13H17N3S — CID 2475628

IUPAC4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-methyl-1,3-thiazol-2-amine
SMILESC=CCn1c(C)cc(-c2csc(NC)n2)c1C
InChIInChI=1S/C13H17N3S/c1-5-6-16-9(2)7-11(10(16)3)12-8-17-13(14-4)15-12/h5,7-8H,1,6H2,2-4H3,(H,14,15)
InChIKeyMGQQQJKEVSUSJX-UHFFFAOYSA-N
MW247.37 g/mol
LogP3.46
Rot. Bonds4

About 4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-methyl-1,3-thiazol-2-amine

4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-methyl-1,3-thiazol-2-amine (PubChem CID 2475628) has the molecular formula C13H17N3S and a molecular weight of 247.37 g/mol. Its IUPAC name is 4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-methyl-1,3-thiazol-2-amine
PubChem CID2475628
Molecular FormulaC13H17N3S
Molecular Weight247.37 g/mol
Exact Mass247.11
IUPAC Name4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-methyl-1,3-thiazol-2-amine
SMILESC=CCn1c(C)cc(-c2csc(NC)n2)c1C
InChIInChI=1S/C13H17N3S/c1-5-6-16-9(2)7-11(10(16)3)12-8-17-13(14-4)15-12/h5,7-8H,1,6H2,2-4H3,(H,14,15)
InChIKeyMGQQQJKEVSUSJX-UHFFFAOYSA-N
XLogP3.46
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.37
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-methyl-1,3-thiazol-2-amine?
The IUPAC name of 4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-methyl-1,3-thiazol-2-amine (CID 2475628) is 4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-methyl-1,3-thiazol-2-amine?
The canonical SMILES for 4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-methyl-1,3-thiazol-2-amine is C=CCn1c(C)cc(-c2csc(NC)n2)c1C.
What is the InChIKey of 4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-methyl-1,3-thiazol-2-amine?
The InChIKey is MGQQQJKEVSUSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3S/c1-5-6-16-9(2)7-11(10(16)3)12-8-17-13(14-4)15-12/h5,7-8H,1,6H2,2-4H3,(H,14,15).
What are the key properties of 4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-methyl-1,3-thiazol-2-amine?
4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-methyl-1,3-thiazol-2-amine has a molecular weight of 247.37 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 2475628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).