1-[6-(2-chloroanilino)-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone

C18H14ClN3OS — CID 2828197

IUPAC1-[6-(2-chloroanilino)-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(Nc2ccccc2Cl)[nH]c(-c2ccccc2)nc1=S
InChIInChI=1S/C18H14ClN3OS/c1-11(23)15-17(20-14-10-6-5-9-13(14)19)21-16(22-18(15)24)12-7-3-2-4-8-12/h2-10H,1H3,(H2,20,21,22,24)
InChIKeyNMYFLMMJYFYTBC-UHFFFAOYSA-N
MW355.85 g/mol
LogP5.41
Rot. Bonds4

About 1-[6-(2-chloroanilino)-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone

1-[6-(2-chloroanilino)-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone (PubChem CID 2828197) has the molecular formula C18H14ClN3OS and a molecular weight of 355.85 g/mol. Its IUPAC name is 1-[6-(2-chloroanilino)-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[6-(2-chloroanilino)-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone
PubChem CID2828197
Molecular FormulaC18H14ClN3OS
Molecular Weight355.85 g/mol
Exact Mass355.05
IUPAC Name1-[6-(2-chloroanilino)-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(Nc2ccccc2Cl)[nH]c(-c2ccccc2)nc1=S
InChIInChI=1S/C18H14ClN3OS/c1-11(23)15-17(20-14-10-6-5-9-13(14)19)21-16(22-18(15)24)12-7-3-2-4-8-12/h2-10H,1H3,(H2,20,21,22,24)
InChIKeyNMYFLMMJYFYTBC-UHFFFAOYSA-N
XLogP5.41
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.85
LogP ≤ 55.41
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

methyl 5-chloro-2-phenyl-1H-imidazole-4-carboxylate
CID 69111578
4-(2-chloroanilino)-1,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidine-2-thione
CID 117101612
(2S)-N-(2-chlorophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8738836
4-(2-chloroanilino)quinoline-2-carboxylic acid
CID 63538967
5-bromo-6-methyl-2-phenyl-1H-pyrimidine-4-thione
CID 106479091
6-(4-chlorophenyl)-2-phenyl-1H-pyrimidine-4-thione
CID 106513843
1-(4,6-diphenyl-2-sulfanylidene-1H-pyridin-3-yl)ethanone
CID 14615662
N-(2-chlorophenyl)-4,6-diphenylpyrimidine-2-carboxamide
CID 4245690
N-(2-chlorophenyl)-2,2-difluoro-3-oxobutanamide
CID 102107601
2-(3-bromo-4-chlorophenyl)-6-phenyl-1H-pyrimidine-4-thione
CID 106474965
N-(2-chlorophenyl)-5-methyl-4-phenyl-1,3-thiazol-2-amine
CID 2368851
1-(4,5-dichloro-6-phenyl-2-pyridinyl)ethanone
CID 123344336

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-chloroanilino)-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[6-(2-chloroanilino)-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone (CID 2828197) is 1-[6-(2-chloroanilino)-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[6-(2-chloroanilino)-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[6-(2-chloroanilino)-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone is CC(=O)c1c(Nc2ccccc2Cl)[nH]c(-c2ccccc2)nc1=S.
What is the InChIKey of 1-[6-(2-chloroanilino)-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone?
The InChIKey is NMYFLMMJYFYTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3OS/c1-11(23)15-17(20-14-10-6-5-9-13(14)19)21-16(22-18(15)24)12-7-3-2-4-8-12/h2-10H,1H3,(H2,20,21,22,24).
What are the key properties of 1-[6-(2-chloroanilino)-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone?
1-[6-(2-chloroanilino)-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone has a molecular weight of 355.85 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-chloroanilino)-2-phenyl-4-sulfanylidene-1H-pyrimidin-5-yl]ethanone is sourced from PubChem (CID 2828197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).