1-(3-carbamothioyl-5,6,7,8-tetrahydroquinolin-2-yl)pyrazole-4-carboxamide

C14H15N5OS — CID 64782537

IUPAC1-(3-carbamothioyl-5,6,7,8-tetrahydroquinolin-2-yl)pyrazole-4-carboxamide
SMILESNC(=O)c1cnn(-c2nc3c(cc2C(N)=S)CCCC3)c1
InChIInChI=1S/C14H15N5OS/c15-12(20)9-6-17-19(7-9)14-10(13(16)21)5-8-3-1-2-4-11(8)18-14/h5-7H,1-4H2,(H2,15,20)(H2,16,21)
InChIKeyVWNKMNNWQYRUKH-UHFFFAOYSA-N
MW301.38 g/mol
LogP0.88
Rot. Bonds3

About 1-(3-carbamothioyl-5,6,7,8-tetrahydroquinolin-2-yl)pyrazole-4-carboxamide

1-(3-carbamothioyl-5,6,7,8-tetrahydroquinolin-2-yl)pyrazole-4-carboxamide (PubChem CID 64782537) has the molecular formula C14H15N5OS and a molecular weight of 301.38 g/mol. Its IUPAC name is 1-(3-carbamothioyl-5,6,7,8-tetrahydroquinolin-2-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-carbamothioyl-5,6,7,8-tetrahydroquinolin-2-yl)pyrazole-4-carboxamide
PubChem CID64782537
Molecular FormulaC14H15N5OS
Molecular Weight301.38 g/mol
Exact Mass301.10
IUPAC Name1-(3-carbamothioyl-5,6,7,8-tetrahydroquinolin-2-yl)pyrazole-4-carboxamide
SMILESNC(=O)c1cnn(-c2nc3c(cc2C(N)=S)CCCC3)c1
InChIInChI=1S/C14H15N5OS/c15-12(20)9-6-17-19(7-9)14-10(13(16)21)5-8-3-1-2-4-11(8)18-14/h5-7H,1-4H2,(H2,15,20)(H2,16,21)
InChIKeyVWNKMNNWQYRUKH-UHFFFAOYSA-N
XLogP0.88
TPSA99.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 50.88
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-carbamothioyl-5,6,7,8-tetrahydroquinolin-2-yl)pyrazole-4-carboxamide?
The IUPAC name of 1-(3-carbamothioyl-5,6,7,8-tetrahydroquinolin-2-yl)pyrazole-4-carboxamide (CID 64782537) is 1-(3-carbamothioyl-5,6,7,8-tetrahydroquinolin-2-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(3-carbamothioyl-5,6,7,8-tetrahydroquinolin-2-yl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(3-carbamothioyl-5,6,7,8-tetrahydroquinolin-2-yl)pyrazole-4-carboxamide is NC(=O)c1cnn(-c2nc3c(cc2C(N)=S)CCCC3)c1.
What is the InChIKey of 1-(3-carbamothioyl-5,6,7,8-tetrahydroquinolin-2-yl)pyrazole-4-carboxamide?
The InChIKey is VWNKMNNWQYRUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5OS/c15-12(20)9-6-17-19(7-9)14-10(13(16)21)5-8-3-1-2-4-11(8)18-14/h5-7H,1-4H2,(H2,15,20)(H2,16,21).
What are the key properties of 1-(3-carbamothioyl-5,6,7,8-tetrahydroquinolin-2-yl)pyrazole-4-carboxamide?
1-(3-carbamothioyl-5,6,7,8-tetrahydroquinolin-2-yl)pyrazole-4-carboxamide has a molecular weight of 301.38 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carbamothioyl-5,6,7,8-tetrahydroquinolin-2-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 64782537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).