N-[(4,6-dimethyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamothioyl]benzamide

C16H15N5OS — CID 1477605

IUPACN-[(4,6-dimethyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamothioyl]benzamide
SMILESCc1cc(C)c2c(NC(=S)NC(=O)c3ccccc3)n[nH]c2n1
InChIInChI=1S/C16H15N5OS/c1-9-8-10(2)17-13-12(9)14(21-20-13)18-16(23)19-15(22)11-6-4-3-5-7-11/h3-8H,1-2H3,(H3,17,18,19,20,21,22,23)
InChIKeyZASYAMGRYVNWAJ-UHFFFAOYSA-N
MW325.40 g/mol
LogP2.70
Rot. Bonds2

About N-[(4,6-dimethyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamothioyl]benzamide

N-[(4,6-dimethyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamothioyl]benzamide (PubChem CID 1477605) has the molecular formula C16H15N5OS and a molecular weight of 325.40 g/mol. Its IUPAC name is N-[(4,6-dimethyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamothioyl]benzamide
PubChem CID1477605
Molecular FormulaC16H15N5OS
Molecular Weight325.40 g/mol
Exact Mass325.10
IUPAC NameN-[(4,6-dimethyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamothioyl]benzamide
SMILESCc1cc(C)c2c(NC(=S)NC(=O)c3ccccc3)n[nH]c2n1
InChIInChI=1S/C16H15N5OS/c1-9-8-10(2)17-13-12(9)14(21-20-13)18-16(23)19-15(22)11-6-4-3-5-7-11/h3-8H,1-2H3,(H3,17,18,19,20,21,22,23)
InChIKeyZASYAMGRYVNWAJ-UHFFFAOYSA-N
XLogP2.70
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 N-[(4,6-dimethyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamothioyl]benzamide?
The IUPAC name of N-[(4,6-dimethyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamothioyl]benzamide (CID 1477605) is N-[(4,6-dimethyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamothioyl]benzamide.
What is the SMILES notation for N-[(4,6-dimethyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamothioyl]benzamide?
The canonical SMILES for N-[(4,6-dimethyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamothioyl]benzamide is Cc1cc(C)c2c(NC(=S)NC(=O)c3ccccc3)n[nH]c2n1.
What is the InChIKey of N-[(4,6-dimethyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamothioyl]benzamide?
The InChIKey is ZASYAMGRYVNWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5OS/c1-9-8-10(2)17-13-12(9)14(21-20-13)18-16(23)19-15(22)11-6-4-3-5-7-11/h3-8H,1-2H3,(H3,17,18,19,20,21,22,23).
What are the key properties of N-[(4,6-dimethyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamothioyl]benzamide?
N-[(4,6-dimethyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamothioyl]benzamide has a molecular weight of 325.40 g/mol, XLogP of 2.70, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-1H-pyrazolo[5,4-b]pyridin-3-yl)carbamothioyl]benzamide is sourced from PubChem (CID 1477605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).