4-[1-(4-butylphenyl)pyrrol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide

C20H23N3S2 — CID 57155295

IUPAC4-[1-(4-butylphenyl)pyrrol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2cccn2-c2ccc(CCCC)cc2)c(SC)s1
InChIInChI=1S/C20H23N3S2/c1-3-4-6-14-8-10-15(11-9-14)23-12-5-7-17(23)16-13-18(19(21)22)25-20(16)24-2/h5,7-13H,3-4,6H2,1-2H3,(H3,21,22)
InChIKeyFUAPKVSWPVKNQE-UHFFFAOYSA-N
MW369.56 g/mol
LogP5.55
Rot. Bonds7

About 4-[1-(4-butylphenyl)pyrrol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide

4-[1-(4-butylphenyl)pyrrol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide (PubChem CID 57155295) has the molecular formula C20H23N3S2 and a molecular weight of 369.56 g/mol. Its IUPAC name is 4-[1-(4-butylphenyl)pyrrol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide.

Molecular Properties

Compound Name4-[1-(4-butylphenyl)pyrrol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
PubChem CID57155295
Molecular FormulaC20H23N3S2
Molecular Weight369.56 g/mol
Exact Mass369.13
IUPAC Name4-[1-(4-butylphenyl)pyrrol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2cccn2-c2ccc(CCCC)cc2)c(SC)s1
InChIInChI=1S/C20H23N3S2/c1-3-4-6-14-8-10-15(11-9-14)23-12-5-7-17(23)16-13-18(19(21)22)25-20(16)24-2/h5,7-13H,3-4,6H2,1-2H3,(H3,21,22)
InChIKeyFUAPKVSWPVKNQE-UHFFFAOYSA-N
XLogP5.55
TPSA54.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.56
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-butylphenyl)pyrrol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The IUPAC name of 4-[1-(4-butylphenyl)pyrrol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide (CID 57155295) is 4-[1-(4-butylphenyl)pyrrol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide.
What is the SMILES notation for 4-[1-(4-butylphenyl)pyrrol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The canonical SMILES for 4-[1-(4-butylphenyl)pyrrol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide is [H]/N=C(\N)c1cc(-c2cccn2-c2ccc(CCCC)cc2)c(SC)s1.
What is the InChIKey of 4-[1-(4-butylphenyl)pyrrol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The InChIKey is FUAPKVSWPVKNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3S2/c1-3-4-6-14-8-10-15(11-9-14)23-12-5-7-17(23)16-13-18(19(21)22)25-20(16)24-2/h5,7-13H,3-4,6H2,1-2H3,(H3,21,22).
What are the key properties of 4-[1-(4-butylphenyl)pyrrol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide?
4-[1-(4-butylphenyl)pyrrol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide has a molecular weight of 369.56 g/mol, XLogP of 5.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-butylphenyl)pyrrol-2-yl]-5-methylsulfanylthiophene-2-carboximidamide is sourced from PubChem (CID 57155295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).