4-(4-methylanilino)quinoline-3-carbothioamide

C17H15N3S — CID 43669603

IUPAC4-(4-methylanilino)quinoline-3-carbothioamide
SMILESCc1ccc(Nc2c(C(N)=S)cnc3ccccc23)cc1
InChIInChI=1S/C17H15N3S/c1-11-6-8-12(9-7-11)20-16-13-4-2-3-5-15(13)19-10-14(16)17(18)21/h2-10H,1H3,(H2,18,21)(H,19,20)
InChIKeyHTFNNBIVJSTXAJ-UHFFFAOYSA-N
MW293.40 g/mol
LogP3.92
Rot. Bonds3

About 4-(4-methylanilino)quinoline-3-carbothioamide

4-(4-methylanilino)quinoline-3-carbothioamide (PubChem CID 43669603) has the molecular formula C17H15N3S and a molecular weight of 293.40 g/mol. Its IUPAC name is 4-(4-methylanilino)quinoline-3-carbothioamide.

Molecular Properties

Compound Name4-(4-methylanilino)quinoline-3-carbothioamide
PubChem CID43669603
Molecular FormulaC17H15N3S
Molecular Weight293.40 g/mol
Exact Mass293.10
IUPAC Name4-(4-methylanilino)quinoline-3-carbothioamide
SMILESCc1ccc(Nc2c(C(N)=S)cnc3ccccc23)cc1
InChIInChI=1S/C17H15N3S/c1-11-6-8-12(9-7-11)20-16-13-4-2-3-5-15(13)19-10-14(16)17(18)21/h2-10H,1H3,(H2,18,21)(H,19,20)
InChIKeyHTFNNBIVJSTXAJ-UHFFFAOYSA-N
XLogP3.92
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylanilino)quinoline-3-carbothioamide?
The IUPAC name of 4-(4-methylanilino)quinoline-3-carbothioamide (CID 43669603) is 4-(4-methylanilino)quinoline-3-carbothioamide.
What is the SMILES notation for 4-(4-methylanilino)quinoline-3-carbothioamide?
The canonical SMILES for 4-(4-methylanilino)quinoline-3-carbothioamide is Cc1ccc(Nc2c(C(N)=S)cnc3ccccc23)cc1.
What is the InChIKey of 4-(4-methylanilino)quinoline-3-carbothioamide?
The InChIKey is HTFNNBIVJSTXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3S/c1-11-6-8-12(9-7-11)20-16-13-4-2-3-5-15(13)19-10-14(16)17(18)21/h2-10H,1H3,(H2,18,21)(H,19,20).
What are the key properties of 4-(4-methylanilino)quinoline-3-carbothioamide?
4-(4-methylanilino)quinoline-3-carbothioamide has a molecular weight of 293.40 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylanilino)quinoline-3-carbothioamide is sourced from PubChem (CID 43669603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).