methanethioamide;4-[3-(6-methyl-2-pyridinyl)-1-phenylpyrazol-4-yl]quinoline

C25H21N5S — CID 159724711

IUPACmethanethioamide;4-[3-(6-methyl-2-pyridinyl)-1-phenylpyrazol-4-yl]quinoline
SMILESCc1cccc(-c2nn(-c3ccccc3)cc2-c2ccnc3ccccc23)n1.NC=S
InChIInChI=1S/C24H18N4.CH3NS/c1-17-8-7-13-23(26-17)24-21(16-28(27-24)18-9-3-2-4-10-18)19-14-15-25-22-12-6-5-11-20(19)22;2-1-3/h2-16H,1H3;1H,(H2,2,3)
InChIKeyNAMHLSFDQFXTLV-UHFFFAOYSA-N
MW423.55 g/mol
LogP5.36
Rot. Bonds3

About methanethioamide;4-[3-(6-methyl-2-pyridinyl)-1-phenylpyrazol-4-yl]quinoline

methanethioamide;4-[3-(6-methyl-2-pyridinyl)-1-phenylpyrazol-4-yl]quinoline (PubChem CID 159724711) has the molecular formula C25H21N5S and a molecular weight of 423.55 g/mol. Its IUPAC name is methanethioamide;4-[3-(6-methyl-2-pyridinyl)-1-phenylpyrazol-4-yl]quinoline.

Molecular Properties

Compound Namemethanethioamide;4-[3-(6-methyl-2-pyridinyl)-1-phenylpyrazol-4-yl]quinoline
PubChem CID159724711
Molecular FormulaC25H21N5S
Molecular Weight423.55 g/mol
Exact Mass423.15
IUPAC Namemethanethioamide;4-[3-(6-methyl-2-pyridinyl)-1-phenylpyrazol-4-yl]quinoline
SMILESCc1cccc(-c2nn(-c3ccccc3)cc2-c2ccnc3ccccc23)n1.NC=S
InChIInChI=1S/C24H18N4.CH3NS/c1-17-8-7-13-23(26-17)24-21(16-28(27-24)18-9-3-2-4-10-18)19-14-15-25-22-12-6-5-11-20(19)22;2-1-3/h2-16H,1H3;1H,(H2,2,3)
InChIKeyNAMHLSFDQFXTLV-UHFFFAOYSA-N
XLogP5.36
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methanethioamide;4-[3-(6-methyl-2-pyridinyl)-1-phenylpyrazol-4-yl]quinoline?
The IUPAC name of methanethioamide;4-[3-(6-methyl-2-pyridinyl)-1-phenylpyrazol-4-yl]quinoline (CID 159724711) is methanethioamide;4-[3-(6-methyl-2-pyridinyl)-1-phenylpyrazol-4-yl]quinoline.
What is the SMILES notation for methanethioamide;4-[3-(6-methyl-2-pyridinyl)-1-phenylpyrazol-4-yl]quinoline?
The canonical SMILES for methanethioamide;4-[3-(6-methyl-2-pyridinyl)-1-phenylpyrazol-4-yl]quinoline is Cc1cccc(-c2nn(-c3ccccc3)cc2-c2ccnc3ccccc23)n1.NC=S.
What is the InChIKey of methanethioamide;4-[3-(6-methyl-2-pyridinyl)-1-phenylpyrazol-4-yl]quinoline?
The InChIKey is NAMHLSFDQFXTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4.CH3NS/c1-17-8-7-13-23(26-17)24-21(16-28(27-24)18-9-3-2-4-10-18)19-14-15-25-22-12-6-5-11-20(19)22;2-1-3/h2-16H,1H3;1H,(H2,2,3).
What are the key properties of methanethioamide;4-[3-(6-methyl-2-pyridinyl)-1-phenylpyrazol-4-yl]quinoline?
methanethioamide;4-[3-(6-methyl-2-pyridinyl)-1-phenylpyrazol-4-yl]quinoline has a molecular weight of 423.55 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanethioamide;4-[3-(6-methyl-2-pyridinyl)-1-phenylpyrazol-4-yl]quinoline is sourced from PubChem (CID 159724711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).