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

C14H19N3S — CID 4542078

IUPAC4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-ethyl-1,3-thiazol-2-amine
SMILESC=CCn1c(C)cc(-c2csc(NCC)n2)c1C
InChIInChI=1S/C14H19N3S/c1-5-7-17-10(3)8-12(11(17)4)13-9-18-14(16-13)15-6-2/h5,8-9H,1,6-7H2,2-4H3,(H,15,16)
InChIKeyCLNSQWPZLVAXBW-UHFFFAOYSA-N
MW261.39 g/mol
LogP3.85
Rot. Bonds5

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

4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-ethyl-1,3-thiazol-2-amine (PubChem CID 4542078) has the molecular formula C14H19N3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-ethyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-ethyl-1,3-thiazol-2-amine
PubChem CID4542078
Molecular FormulaC14H19N3S
Molecular Weight261.39 g/mol
Exact Mass261.13
IUPAC Name4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-ethyl-1,3-thiazol-2-amine
SMILESC=CCn1c(C)cc(-c2csc(NCC)n2)c1C
InChIInChI=1S/C14H19N3S/c1-5-7-17-10(3)8-12(11(17)4)13-9-18-14(16-13)15-6-2/h5,8-9H,1,6-7H2,2-4H3,(H,15,16)
InChIKeyCLNSQWPZLVAXBW-UHFFFAOYSA-N
XLogP3.85
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 53.85
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-ethyl-1,3-thiazol-2-amine?
The IUPAC name of 4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-ethyl-1,3-thiazol-2-amine (CID 4542078) is 4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-ethyl-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-ethyl-1,3-thiazol-2-amine?
The canonical SMILES for 4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-ethyl-1,3-thiazol-2-amine is C=CCn1c(C)cc(-c2csc(NCC)n2)c1C.
What is the InChIKey of 4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-ethyl-1,3-thiazol-2-amine?
The InChIKey is CLNSQWPZLVAXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S/c1-5-7-17-10(3)8-12(11(17)4)13-9-18-14(16-13)15-6-2/h5,8-9H,1,6-7H2,2-4H3,(H,15,16).
What are the key properties of 4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-ethyl-1,3-thiazol-2-amine?
4-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-N-ethyl-1,3-thiazol-2-amine has a molecular weight of 261.39 g/mol, XLogP of 3.85, 5 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-ethyl-1,3-thiazol-2-amine is sourced from PubChem (CID 4542078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).