2-chloro-N-[(4,6-diethoxypyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide

C15H16ClN5O3S — CID 15956659

IUPAC2-chloro-N-[(4,6-diethoxypyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide
SMILESCCOc1cc(OCC)nc(NC(=S)NC(=O)c2cccnc2Cl)n1
InChIInChI=1S/C15H16ClN5O3S/c1-3-23-10-8-11(24-4-2)19-14(18-10)21-15(25)20-13(22)9-6-5-7-17-12(9)16/h5-8H,3-4H2,1-2H3,(H2,18,19,20,21,22,25)
InChIKeyBXJKLXTXWNJNEO-UHFFFAOYSA-N
MW381.85 g/mol
LogP2.45
Rot. Bonds6

About 2-chloro-N-[(4,6-diethoxypyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide

2-chloro-N-[(4,6-diethoxypyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide (PubChem CID 15956659) has the molecular formula C15H16ClN5O3S and a molecular weight of 381.85 g/mol. Its IUPAC name is 2-chloro-N-[(4,6-diethoxypyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[(4,6-diethoxypyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide
PubChem CID15956659
Molecular FormulaC15H16ClN5O3S
Molecular Weight381.85 g/mol
Exact Mass381.07
IUPAC Name2-chloro-N-[(4,6-diethoxypyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide
SMILESCCOc1cc(OCC)nc(NC(=S)NC(=O)c2cccnc2Cl)n1
InChIInChI=1S/C15H16ClN5O3S/c1-3-23-10-8-11(24-4-2)19-14(18-10)21-15(25)20-13(22)9-6-5-7-17-12(9)16/h5-8H,3-4H2,1-2H3,(H2,18,19,20,21,22,25)
InChIKeyBXJKLXTXWNJNEO-UHFFFAOYSA-N
XLogP2.45
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.85
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4,6-diethoxypyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[(4,6-diethoxypyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide (CID 15956659) is 2-chloro-N-[(4,6-diethoxypyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[(4,6-diethoxypyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[(4,6-diethoxypyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide is CCOc1cc(OCC)nc(NC(=S)NC(=O)c2cccnc2Cl)n1.
What is the InChIKey of 2-chloro-N-[(4,6-diethoxypyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide?
The InChIKey is BXJKLXTXWNJNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O3S/c1-3-23-10-8-11(24-4-2)19-14(18-10)21-15(25)20-13(22)9-6-5-7-17-12(9)16/h5-8H,3-4H2,1-2H3,(H2,18,19,20,21,22,25).
What are the key properties of 2-chloro-N-[(4,6-diethoxypyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide?
2-chloro-N-[(4,6-diethoxypyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide has a molecular weight of 381.85 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4,6-diethoxypyrimidin-2-yl)carbamothioyl]pyridine-3-carboxamide is sourced from PubChem (CID 15956659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).