4-(3-methylanilino)-5-methylsulfanylthiophene-2-carboximidamide

C13H15N3S2 — CID 18537105

IUPAC4-(3-methylanilino)-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(Nc2cccc(C)c2)c(SC)s1
InChIInChI=1S/C13H15N3S2/c1-8-4-3-5-9(6-8)16-10-7-11(12(14)15)18-13(10)17-2/h3-7,16H,1-2H3,(H3,14,15)
InChIKeyAVVPHKPFNDZRHS-UHFFFAOYSA-N
MW277.42 g/mol
LogP3.81
Rot. Bonds4

About 4-(3-methylanilino)-5-methylsulfanylthiophene-2-carboximidamide

4-(3-methylanilino)-5-methylsulfanylthiophene-2-carboximidamide (PubChem CID 18537105) has the molecular formula C13H15N3S2 and a molecular weight of 277.42 g/mol. Its IUPAC name is 4-(3-methylanilino)-5-methylsulfanylthiophene-2-carboximidamide.

Molecular Properties

Compound Name4-(3-methylanilino)-5-methylsulfanylthiophene-2-carboximidamide
PubChem CID18537105
Molecular FormulaC13H15N3S2
Molecular Weight277.42 g/mol
Exact Mass277.07
IUPAC Name4-(3-methylanilino)-5-methylsulfanylthiophene-2-carboximidamide
SMILES[H]/N=C(\N)c1cc(Nc2cccc(C)c2)c(SC)s1
InChIInChI=1S/C13H15N3S2/c1-8-4-3-5-9(6-8)16-10-7-11(12(14)15)18-13(10)17-2/h3-7,16H,1-2H3,(H3,14,15)
InChIKeyAVVPHKPFNDZRHS-UHFFFAOYSA-N
XLogP3.81
TPSA61.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.42
LogP ≤ 53.81
H-Bond Donors ≤ 53
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-(3-methylanilino)-5-methylsulfanylthiophene-2-carboximidamide?
The IUPAC name of 4-(3-methylanilino)-5-methylsulfanylthiophene-2-carboximidamide (CID 18537105) is 4-(3-methylanilino)-5-methylsulfanylthiophene-2-carboximidamide.
What is the SMILES notation for 4-(3-methylanilino)-5-methylsulfanylthiophene-2-carboximidamide?
The canonical SMILES for 4-(3-methylanilino)-5-methylsulfanylthiophene-2-carboximidamide is [H]/N=C(\N)c1cc(Nc2cccc(C)c2)c(SC)s1.
What is the InChIKey of 4-(3-methylanilino)-5-methylsulfanylthiophene-2-carboximidamide?
The InChIKey is AVVPHKPFNDZRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S2/c1-8-4-3-5-9(6-8)16-10-7-11(12(14)15)18-13(10)17-2/h3-7,16H,1-2H3,(H3,14,15).
What are the key properties of 4-(3-methylanilino)-5-methylsulfanylthiophene-2-carboximidamide?
4-(3-methylanilino)-5-methylsulfanylthiophene-2-carboximidamide has a molecular weight of 277.42 g/mol, XLogP of 3.81, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylanilino)-5-methylsulfanylthiophene-2-carboximidamide is sourced from PubChem (CID 18537105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).