3-carbamothioyl-N-pyrimidin-5-ylbenzamide

C12H10N4OS — CID 107588773

IUPAC3-carbamothioyl-N-pyrimidin-5-ylbenzamide
SMILESNC(=S)c1cccc(C(=O)Nc2cncnc2)c1
InChIInChI=1S/C12H10N4OS/c13-11(18)8-2-1-3-9(4-8)12(17)16-10-5-14-7-15-6-10/h1-7H,(H2,13,18)(H,16,17)
InChIKeyBXXARCIXMZOULP-UHFFFAOYSA-N
MW258.31 g/mol
LogP1.36
Rot. Bonds3

About 3-carbamothioyl-N-pyrimidin-5-ylbenzamide

3-carbamothioyl-N-pyrimidin-5-ylbenzamide (PubChem CID 107588773) has the molecular formula C12H10N4OS and a molecular weight of 258.31 g/mol. Its IUPAC name is 3-carbamothioyl-N-pyrimidin-5-ylbenzamide.

Molecular Properties

Compound Name3-carbamothioyl-N-pyrimidin-5-ylbenzamide
PubChem CID107588773
Molecular FormulaC12H10N4OS
Molecular Weight258.31 g/mol
Exact Mass258.06
IUPAC Name3-carbamothioyl-N-pyrimidin-5-ylbenzamide
SMILESNC(=S)c1cccc(C(=O)Nc2cncnc2)c1
InChIInChI=1S/C12H10N4OS/c13-11(18)8-2-1-3-9(4-8)12(17)16-10-5-14-7-15-6-10/h1-7H,(H2,13,18)(H,16,17)
InChIKeyBXXARCIXMZOULP-UHFFFAOYSA-N
XLogP1.36
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-carbamothioyl-N-pyridin-4-ylbenzamide
CID 24700505
3-carbamothioyl-N-(3-carbamoylphenyl)benzamide
CID 107811391
3-iodo-N-pyrimidin-5-ylbenzamide
CID 104856856
3-carbamothioyl-N-(3-iodophenyl)benzamide
CID 28977640
N-pyrimidin-5-ylbenzamide
CID 68971843
3-carbamothioyl-N-(3,4,5-trifluorophenyl)benzamide
CID 62812174
3-carbamothioyl-N-(6-methoxy-3-pyridinyl)benzamide
CID 24707094
1-N,3-N-dipyridin-3-ylbenzene-1,3-dicarboxamide
CID 679756
N-(3-carbamothioylphenyl)-3,4-dihydroxybenzamide
CID 107728355
N-(3-carbamothioylphenyl)-4-hydroxybenzamide
CID 24695389
3-amino-4-methyl-N-pyrimidin-5-ylbenzamide
CID 107587369
N-(3-carbamothioylphenyl)-2-methylpyridine-4-carboxamide
CID 106752978

Frequently Asked Questions

What is the IUPAC name of 3-carbamothioyl-N-pyrimidin-5-ylbenzamide?
The IUPAC name of 3-carbamothioyl-N-pyrimidin-5-ylbenzamide (CID 107588773) is 3-carbamothioyl-N-pyrimidin-5-ylbenzamide.
What is the SMILES notation for 3-carbamothioyl-N-pyrimidin-5-ylbenzamide?
The canonical SMILES for 3-carbamothioyl-N-pyrimidin-5-ylbenzamide is NC(=S)c1cccc(C(=O)Nc2cncnc2)c1.
What is the InChIKey of 3-carbamothioyl-N-pyrimidin-5-ylbenzamide?
The InChIKey is BXXARCIXMZOULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4OS/c13-11(18)8-2-1-3-9(4-8)12(17)16-10-5-14-7-15-6-10/h1-7H,(H2,13,18)(H,16,17).
What are the key properties of 3-carbamothioyl-N-pyrimidin-5-ylbenzamide?
3-carbamothioyl-N-pyrimidin-5-ylbenzamide has a molecular weight of 258.31 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamothioyl-N-pyrimidin-5-ylbenzamide is sourced from PubChem (CID 107588773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).