(4-pyrimidin-2-ylsulfanylphenyl) N-benzoylcarbamimidate

C18H14N4O2S — CID 140539641

IUPAC(4-pyrimidin-2-ylsulfanylphenyl) N-benzoylcarbamimidate
SMILES[H]/N=C(\NC(=O)c1ccccc1)Oc1ccc(Sc2ncccn2)cc1
InChIInChI=1S/C18H14N4O2S/c19-17(22-16(23)13-5-2-1-3-6-13)24-14-7-9-15(10-8-14)25-18-20-11-4-12-21-18/h1-12H,(H2,19,22,23)
InChIKeyLCCZGSFSONTDDH-UHFFFAOYSA-N
MW350.40 g/mol
LogP3.37
Rot. Bonds4

About (4-pyrimidin-2-ylsulfanylphenyl) N-benzoylcarbamimidate

(4-pyrimidin-2-ylsulfanylphenyl) N-benzoylcarbamimidate (PubChem CID 140539641) has the molecular formula C18H14N4O2S and a molecular weight of 350.40 g/mol. Its IUPAC name is (4-pyrimidin-2-ylsulfanylphenyl) N-benzoylcarbamimidate.

Molecular Properties

Compound Name(4-pyrimidin-2-ylsulfanylphenyl) N-benzoylcarbamimidate
PubChem CID140539641
Molecular FormulaC18H14N4O2S
Molecular Weight350.40 g/mol
Exact Mass350.08
IUPAC Name(4-pyrimidin-2-ylsulfanylphenyl) N-benzoylcarbamimidate
SMILES[H]/N=C(\NC(=O)c1ccccc1)Oc1ccc(Sc2ncccn2)cc1
InChIInChI=1S/C18H14N4O2S/c19-17(22-16(23)13-5-2-1-3-6-13)24-14-7-9-15(10-8-14)25-18-20-11-4-12-21-18/h1-12H,(H2,19,22,23)
InChIKeyLCCZGSFSONTDDH-UHFFFAOYSA-N
XLogP3.37
TPSA87.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[amino(phenyl)methylidene]amino] N-benzoylcarbamimidate
CID 177438943
methyl N-benzoylcarbamimidothioate
CID 138962835
phenyl N-benzoylcarbamate
CID 66560330
N-[(Z)-2-benzamido-1,2-diphenylethenyl]benzamide
CID 2749417
N-butanimidoylbenzamide
CID 174644030
N-methyl-4-(2-phenylsulfanylethoxy)benzamide
CID 53283867
N-[[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]sulfanylcarbamoyl]benzamide
CID 90255142
[2-[[4-(difluoromethoxy)benzoyl]amino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 42978060
N-pyrimidin-2-ylbenzamide
CID 638481
N-methylbenzamide
CID 11954
N-phenyl-4-(pyrimidin-2-ylsulfanylmethyl)benzamide
CID 851612
N-(N-sulfonylcarbamimidoyl)benzamide
CID 140977847

Frequently Asked Questions

What is the IUPAC name of (4-pyrimidin-2-ylsulfanylphenyl) N-benzoylcarbamimidate?
The IUPAC name of (4-pyrimidin-2-ylsulfanylphenyl) N-benzoylcarbamimidate (CID 140539641) is (4-pyrimidin-2-ylsulfanylphenyl) N-benzoylcarbamimidate.
What is the SMILES notation for (4-pyrimidin-2-ylsulfanylphenyl) N-benzoylcarbamimidate?
The canonical SMILES for (4-pyrimidin-2-ylsulfanylphenyl) N-benzoylcarbamimidate is [H]/N=C(\NC(=O)c1ccccc1)Oc1ccc(Sc2ncccn2)cc1.
What is the InChIKey of (4-pyrimidin-2-ylsulfanylphenyl) N-benzoylcarbamimidate?
The InChIKey is LCCZGSFSONTDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2S/c19-17(22-16(23)13-5-2-1-3-6-13)24-14-7-9-15(10-8-14)25-18-20-11-4-12-21-18/h1-12H,(H2,19,22,23).
What are the key properties of (4-pyrimidin-2-ylsulfanylphenyl) N-benzoylcarbamimidate?
(4-pyrimidin-2-ylsulfanylphenyl) N-benzoylcarbamimidate has a molecular weight of 350.40 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrimidin-2-ylsulfanylphenyl) N-benzoylcarbamimidate is sourced from PubChem (CID 140539641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).