N-[(4,6-diethylpyrimidin-2-yl)carbamothioyl]-3,5-dinitrobenzamide

C16H16N6O5S — CID 139214285

IUPACN-[(4,6-diethylpyrimidin-2-yl)carbamothioyl]-3,5-dinitrobenzamide
SMILESCCc1cc(CC)nc(NC(=S)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H16N6O5S/c1-3-10-7-11(4-2)18-15(17-10)20-16(28)19-14(23)9-5-12(21(24)25)8-13(6-9)22(26)27/h5-8H,3-4H2,1-2H3,(H2,17,18,19,20,23,28)
InChIKeyVLKBMOVBLWVKOE-UHFFFAOYSA-N
MW404.41 g/mol
LogP2.54
Rot. Bonds6

About N-[(4,6-diethylpyrimidin-2-yl)carbamothioyl]-3,5-dinitrobenzamide

N-[(4,6-diethylpyrimidin-2-yl)carbamothioyl]-3,5-dinitrobenzamide (PubChem CID 139214285) has the molecular formula C16H16N6O5S and a molecular weight of 404.41 g/mol. Its IUPAC name is N-[(4,6-diethylpyrimidin-2-yl)carbamothioyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[(4,6-diethylpyrimidin-2-yl)carbamothioyl]-3,5-dinitrobenzamide
PubChem CID139214285
Molecular FormulaC16H16N6O5S
Molecular Weight404.41 g/mol
Exact Mass404.09
IUPAC NameN-[(4,6-diethylpyrimidin-2-yl)carbamothioyl]-3,5-dinitrobenzamide
SMILESCCc1cc(CC)nc(NC(=S)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C16H16N6O5S/c1-3-10-7-11(4-2)18-15(17-10)20-16(28)19-14(23)9-5-12(21(24)25)8-13(6-9)22(26)27/h5-8H,3-4H2,1-2H3,(H2,17,18,19,20,23,28)
InChIKeyVLKBMOVBLWVKOE-UHFFFAOYSA-N
XLogP2.54
TPSA153.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-diethylpyrimidin-2-yl)carbamothioyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[(4,6-diethylpyrimidin-2-yl)carbamothioyl]-3,5-dinitrobenzamide (CID 139214285) is N-[(4,6-diethylpyrimidin-2-yl)carbamothioyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[(4,6-diethylpyrimidin-2-yl)carbamothioyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[(4,6-diethylpyrimidin-2-yl)carbamothioyl]-3,5-dinitrobenzamide is CCc1cc(CC)nc(NC(=S)NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)n1.
What is the InChIKey of N-[(4,6-diethylpyrimidin-2-yl)carbamothioyl]-3,5-dinitrobenzamide?
The InChIKey is VLKBMOVBLWVKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O5S/c1-3-10-7-11(4-2)18-15(17-10)20-16(28)19-14(23)9-5-12(21(24)25)8-13(6-9)22(26)27/h5-8H,3-4H2,1-2H3,(H2,17,18,19,20,23,28).
What are the key properties of N-[(4,6-diethylpyrimidin-2-yl)carbamothioyl]-3,5-dinitrobenzamide?
N-[(4,6-diethylpyrimidin-2-yl)carbamothioyl]-3,5-dinitrobenzamide has a molecular weight of 404.41 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-diethylpyrimidin-2-yl)carbamothioyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 139214285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).