4-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-1,3-thiazol-2-amine

C16H17N3S2 — CID 8878280

IUPAC4-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-1,3-thiazol-2-amine
SMILESCSc1cccc(-n2c(C)cc(-c3csc(N)n3)c2C)c1
InChIInChI=1S/C16H17N3S2/c1-10-7-14(15-9-21-16(17)18-15)11(2)19(10)12-5-4-6-13(8-12)20-3/h4-9H,1-3H3,(H2,17,18)
InChIKeyADLFOGJOAGVQFK-UHFFFAOYSA-N
MW315.47 g/mol
LogP4.52
Rot. Bonds3

About 4-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-1,3-thiazol-2-amine

4-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-1,3-thiazol-2-amine (PubChem CID 8878280) has the molecular formula C16H17N3S2 and a molecular weight of 315.47 g/mol. Its IUPAC name is 4-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-1,3-thiazol-2-amine
PubChem CID8878280
Molecular FormulaC16H17N3S2
Molecular Weight315.47 g/mol
Exact Mass315.09
IUPAC Name4-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-1,3-thiazol-2-amine
SMILESCSc1cccc(-n2c(C)cc(-c3csc(N)n3)c2C)c1
InChIInChI=1S/C16H17N3S2/c1-10-7-14(15-9-21-16(17)18-15)11(2)19(10)12-5-4-6-13(8-12)20-3/h4-9H,1-3H3,(H2,17,18)
InChIKeyADLFOGJOAGVQFK-UHFFFAOYSA-N
XLogP4.52
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.47
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

4-[2,5-dimethyl-1-(4-methyl-1,3-thiazol-2-yl)pyrrol-3-yl]-1,3-thiazol-2-amine
CID 17458174
2-[4-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]acetamide
CID 9174059
7-chloro-1-(3-methylsulfanylphenyl)benzimidazol-2-amine
CID 43661717
4-(2-fluoro-4-methylphenyl)-1,3-thiazol-2-amine
CID 58046583
4-[(E)-2-(2,5-dimethyl-1-phenylpyrrol-3-yl)ethenyl]-1,3-thiazol-2-amine
CID 116791242
4-(1-butyl-2,5-dimethylpyrrol-3-yl)-1,3-thiazol-2-amine
CID 116791225
4-[1-[2-(4-chlorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-amine
CID 8878267
4-[1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-amine
CID 4789569
4-[2,5-dimethyl-1-[(4-nitrophenyl)methyl]pyrrol-3-yl]-1,3-thiazol-2-amine
CID 23008588
(E)-3-(4-chlorophenyl)-N-[4-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1,3-thiazol-2-yl]prop-2-enamide
CID 2458276
N'-[4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-1,3-thiazol-2-yl]-N,N-dimethylmethanimidamide
CID 40645621
5-(2-amino-1,3-thiazol-4-yl)-2-methyl-1-(4-methylphenyl)pyridin-4-one
CID 82419128

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-1,3-thiazol-2-amine?
The IUPAC name of 4-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-1,3-thiazol-2-amine (CID 8878280) is 4-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-1,3-thiazol-2-amine is CSc1cccc(-n2c(C)cc(-c3csc(N)n3)c2C)c1.
What is the InChIKey of 4-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-1,3-thiazol-2-amine?
The InChIKey is ADLFOGJOAGVQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S2/c1-10-7-14(15-9-21-16(17)18-15)11(2)19(10)12-5-4-6-13(8-12)20-3/h4-9H,1-3H3,(H2,17,18).
What are the key properties of 4-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-1,3-thiazol-2-amine?
4-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-1,3-thiazol-2-amine has a molecular weight of 315.47 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dimethyl-1-(3-methylsulfanylphenyl)pyrrol-3-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 8878280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).