N-[(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methyl]benzamide

C13H13N3O2S — CID 775333

IUPACN-[(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methyl]benzamide
SMILESCc1cc(=O)n(CNC(=O)c2ccccc2)c(=S)[nH]1
InChIInChI=1S/C13H13N3O2S/c1-9-7-11(17)16(13(19)15-9)8-14-12(18)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,14,18)(H,15,19)
InChIKeyNJAHJZIAJNUJIC-UHFFFAOYSA-N
MW275.33 g/mol
LogP1.60
Rot. Bonds3

About N-[(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methyl]benzamide

N-[(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methyl]benzamide (PubChem CID 775333) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is N-[(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methyl]benzamide
PubChem CID775333
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC NameN-[(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methyl]benzamide
SMILESCc1cc(=O)n(CNC(=O)c2ccccc2)c(=S)[nH]1
InChIInChI=1S/C13H13N3O2S/c1-9-7-11(17)16(13(19)15-9)8-14-12(18)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,14,18)(H,15,19)
InChIKeyNJAHJZIAJNUJIC-UHFFFAOYSA-N
XLogP1.60
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 51.60
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

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CID 895546
Benzoylthiourea
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N-[(2-phenylethylamino)-sulfanylidenemethyl]benzamide
CID 692092
1-(6-Methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)ethanone
CID 2830908
N-(benzamidomethyl)benzamide
CID 347743
N-(pyrrolidin-1-ylcarbonothioyl)benzamide
CID 696261
1-Benzoyl-2-thiohydantoin
CID 949912
1-Benzoyl-2-thiobiuret
CID 2735472
N-[(4-fluorobenzyl)carbamothioyl]benzamide
CID 805345
N-(benzylcarbamothioyl)benzamide
CID 700976
N-(3-(((1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)methyl)amino)-3-oxopropyl)benzamide
CID 8070201

Frequently Asked Questions

What is the IUPAC name of N-[(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methyl]benzamide?
The IUPAC name of N-[(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methyl]benzamide (CID 775333) is N-[(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methyl]benzamide.
What is the SMILES notation for N-[(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methyl]benzamide?
The canonical SMILES for N-[(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methyl]benzamide is Cc1cc(=O)n(CNC(=O)c2ccccc2)c(=S)[nH]1.
What is the InChIKey of N-[(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methyl]benzamide?
The InChIKey is NJAHJZIAJNUJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c1-9-7-11(17)16(13(19)15-9)8-14-12(18)10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,14,18)(H,15,19).
What are the key properties of N-[(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methyl]benzamide?
N-[(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methyl]benzamide has a molecular weight of 275.33 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-3-yl)methyl]benzamide is sourced from PubChem (CID 775333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).