4-[2-(4-anilinoanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide

C21H19N5S3 — CID 18536789

IUPAC4-[2-(4-anilinoanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2csc(Nc3ccc(Nc4ccccc4)cc3)n2)c(SC)s1
InChIInChI=1S/C21H19N5S3/c1-27-20-16(11-18(29-20)19(22)23)17-12-28-21(26-17)25-15-9-7-14(8-10-15)24-13-5-3-2-4-6-13/h2-12,24H,1H3,(H3,22,23)(H,25,26)
InChIKeyLRFAHFBYANUWOO-UHFFFAOYSA-N
MW437.62 g/mol
LogP6.36
Rot. Bonds7

About 4-[2-(4-anilinoanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide

4-[2-(4-anilinoanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide (PubChem CID 18536789) has the molecular formula C21H19N5S3 and a molecular weight of 437.62 g/mol. Its IUPAC name is 4-[2-(4-anilinoanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide.

Molecular Properties

Compound Name4-[2-(4-anilinoanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide
PubChem CID18536789
Molecular FormulaC21H19N5S3
Molecular Weight437.62 g/mol
Exact Mass437.08
IUPAC Name4-[2-(4-anilinoanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(-c2csc(Nc3ccc(Nc4ccccc4)cc3)n2)c(SC)s1
InChIInChI=1S/C21H19N5S3/c1-27-20-16(11-18(29-20)19(22)23)17-12-28-21(26-17)25-15-9-7-14(8-10-15)24-13-5-3-2-4-6-13/h2-12,24H,1H3,(H3,22,23)(H,25,26)
InChIKeyLRFAHFBYANUWOO-UHFFFAOYSA-N
XLogP6.36
TPSA86.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.62
LogP ≤ 56.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[2-(4-anilinoanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The IUPAC name of 4-[2-(4-anilinoanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide (CID 18536789) is 4-[2-(4-anilinoanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide.
What is the SMILES notation for 4-[2-(4-anilinoanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The canonical SMILES for 4-[2-(4-anilinoanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide is [H]/N=C(\N)c1cc(-c2csc(Nc3ccc(Nc4ccccc4)cc3)n2)c(SC)s1.
What is the InChIKey of 4-[2-(4-anilinoanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide?
The InChIKey is LRFAHFBYANUWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5S3/c1-27-20-16(11-18(29-20)19(22)23)17-12-28-21(26-17)25-15-9-7-14(8-10-15)24-13-5-3-2-4-6-13/h2-12,24H,1H3,(H3,22,23)(H,25,26).
What are the key properties of 4-[2-(4-anilinoanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide?
4-[2-(4-anilinoanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide has a molecular weight of 437.62 g/mol, XLogP of 6.36, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-anilinoanilino)-1,3-thiazol-4-yl]-5-methylsulfanylthiophene-2-carboximidamide is sourced from PubChem (CID 18536789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).