N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]benzamide

C14H14N4OS — CID 797908

IUPACN-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]benzamide
SMILESCc1cc(C)nc(NC(=S)NC(=O)c2ccccc2)n1
InChIInChI=1S/C14H14N4OS/c1-9-8-10(2)16-13(15-9)18-14(20)17-12(19)11-6-4-3-5-7-11/h3-8H,1-2H3,(H2,15,16,17,18,19,20)
InChIKeyOXVLEIAERHXYHU-UHFFFAOYSA-N
MW286.36 g/mol
LogP2.22
Rot. Bonds2

About N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]benzamide

N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]benzamide (PubChem CID 797908) has the molecular formula C14H14N4OS and a molecular weight of 286.36 g/mol. Its IUPAC name is N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]benzamide
PubChem CID797908
Molecular FormulaC14H14N4OS
Molecular Weight286.36 g/mol
Exact Mass286.09
IUPAC NameN-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]benzamide
SMILESCc1cc(C)nc(NC(=S)NC(=O)c2ccccc2)n1
InChIInChI=1S/C14H14N4OS/c1-9-8-10(2)16-13(15-9)18-14(20)17-12(19)11-6-4-3-5-7-11/h3-8H,1-2H3,(H2,15,16,17,18,19,20)
InChIKeyOXVLEIAERHXYHU-UHFFFAOYSA-N
XLogP2.22
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 52.22
H-Bond Donors ≤ 52
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-dimethylpyrimidin-2-yl)carbamothioyl]benzamide?
The IUPAC name of N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]benzamide (CID 797908) is N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]benzamide.
What is the SMILES notation for N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]benzamide?
The canonical SMILES for N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]benzamide is Cc1cc(C)nc(NC(=S)NC(=O)c2ccccc2)n1.
What is the InChIKey of N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]benzamide?
The InChIKey is OXVLEIAERHXYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS/c1-9-8-10(2)16-13(15-9)18-14(20)17-12(19)11-6-4-3-5-7-11/h3-8H,1-2H3,(H2,15,16,17,18,19,20).
What are the key properties of N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]benzamide?
N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]benzamide has a molecular weight of 286.36 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethylpyrimidin-2-yl)carbamothioyl]benzamide is sourced from PubChem (CID 797908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).