1-[(4S)-4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone

C18H15N3O3S — CID 11930657

IUPAC1-[(4S)-4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
SMILESCC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H15N3O3S/c1-11(22)15-16(12-6-3-2-4-7-12)19-18(25)20-17(15)13-8-5-9-14(10-13)21(23)24/h2-10,17H,1H3,(H2,19,20,25)/t17-/m0/s1
InChIKeyXEIBQMLTXSFIHG-KRWDZBQOSA-N
MW353.40 g/mol
LogP3.11
Rot. Bonds4

About 1-[(4S)-4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone

1-[(4S)-4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone (PubChem CID 11930657) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is 1-[(4S)-4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(4S)-4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
PubChem CID11930657
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name1-[(4S)-4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
SMILESCC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H15N3O3S/c1-11(22)15-16(12-6-3-2-4-7-12)19-18(25)20-17(15)13-8-5-9-14(10-13)21(23)24/h2-10,17H,1H3,(H2,19,20,25)/t17-/m0/s1
InChIKeyXEIBQMLTXSFIHG-KRWDZBQOSA-N
XLogP3.11
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(4R)-4-(4-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 8651904
6-(3-nitrophenyl)-4-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 102404638
1-[(4S)-4-(2,6-difluorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 8651950
methyl (4S)-6-ethyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8652587
1-[(4R)-4-(4-chloro-3-nitrophenyl)-6-(4-fluorophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 8652566
1-[(4R)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 51389835
1-[4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 19579540
N-tert-butyl-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 46134927
1-[(4S)-6-(4-methylphenyl)-4-naphthalen-2-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 9070174
(4S)-N-(2-fluorophenyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7446554
[6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
CID 46134948
ethyl (4R)-4-(4-chloro-3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1297413

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[(4S)-4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone (CID 11930657) is 1-[(4S)-4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[(4S)-4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[(4S)-4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone is CC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(4S)-4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
The InChIKey is XEIBQMLTXSFIHG-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H15N3O3S/c1-11(22)15-16(12-6-3-2-4-7-12)19-18(25)20-17(15)13-8-5-9-14(10-13)21(23)24/h2-10,17H,1H3,(H2,19,20,25)/t17-/m0/s1.
What are the key properties of 1-[(4S)-4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone?
1-[(4S)-4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone has a molecular weight of 353.40 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-(3-nitrophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone is sourced from PubChem (CID 11930657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).