1-(3-carbamothioylquinolin-2-yl)pyrazole-3-carboxamide

C14H11N5OS — CID 64782661

IUPAC1-(3-carbamothioylquinolin-2-yl)pyrazole-3-carboxamide
SMILESNC(=O)c1ccn(-c2nc3ccccc3cc2C(N)=S)n1
InChIInChI=1S/C14H11N5OS/c15-12(20)11-5-6-19(18-11)14-9(13(16)21)7-8-3-1-2-4-10(8)17-14/h1-7H,(H2,15,20)(H2,16,21)
InChIKeyIPZLDPXDDMRDAR-UHFFFAOYSA-N
MW297.34 g/mol
LogP1.15
Rot. Bonds3

About 1-(3-carbamothioylquinolin-2-yl)pyrazole-3-carboxamide

1-(3-carbamothioylquinolin-2-yl)pyrazole-3-carboxamide (PubChem CID 64782661) has the molecular formula C14H11N5OS and a molecular weight of 297.34 g/mol. Its IUPAC name is 1-(3-carbamothioylquinolin-2-yl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(3-carbamothioylquinolin-2-yl)pyrazole-3-carboxamide
PubChem CID64782661
Molecular FormulaC14H11N5OS
Molecular Weight297.34 g/mol
Exact Mass297.07
IUPAC Name1-(3-carbamothioylquinolin-2-yl)pyrazole-3-carboxamide
SMILESNC(=O)c1ccn(-c2nc3ccccc3cc2C(N)=S)n1
InChIInChI=1S/C14H11N5OS/c15-12(20)11-5-6-19(18-11)14-9(13(16)21)7-8-3-1-2-4-10(8)17-14/h1-7H,(H2,15,20)(H2,16,21)
InChIKeyIPZLDPXDDMRDAR-UHFFFAOYSA-N
XLogP1.15
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 51.15
H-Bond Donors ≤ 52
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 1-(3-carbamothioylquinolin-2-yl)pyrazole-3-carboxamide?
The IUPAC name of 1-(3-carbamothioylquinolin-2-yl)pyrazole-3-carboxamide (CID 64782661) is 1-(3-carbamothioylquinolin-2-yl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-(3-carbamothioylquinolin-2-yl)pyrazole-3-carboxamide?
The canonical SMILES for 1-(3-carbamothioylquinolin-2-yl)pyrazole-3-carboxamide is NC(=O)c1ccn(-c2nc3ccccc3cc2C(N)=S)n1.
What is the InChIKey of 1-(3-carbamothioylquinolin-2-yl)pyrazole-3-carboxamide?
The InChIKey is IPZLDPXDDMRDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5OS/c15-12(20)11-5-6-19(18-11)14-9(13(16)21)7-8-3-1-2-4-10(8)17-14/h1-7H,(H2,15,20)(H2,16,21).
What are the key properties of 1-(3-carbamothioylquinolin-2-yl)pyrazole-3-carboxamide?
1-(3-carbamothioylquinolin-2-yl)pyrazole-3-carboxamide has a molecular weight of 297.34 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carbamothioylquinolin-2-yl)pyrazole-3-carboxamide is sourced from PubChem (CID 64782661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).