(6S)-N-(4-fluorophenyl)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

C24H19FN4O3S — CID 41039508

IUPAC(6S)-N-(4-fluorophenyl)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cccc([N+](=O)[O-])c2)NC(=S)N1c1ccccc1
InChIInChI=1S/C24H19FN4O3S/c1-15-21(23(30)26-18-12-10-17(25)11-13-18)22(16-6-5-9-20(14-16)29(31)32)27-24(33)28(15)19-7-3-2-4-8-19/h2-14,22H,1H3,(H,26,30)(H,27,33)/t22-/m0/s1
InChIKeyPBDRGDBIUPGELB-QFIPXVFZSA-N
MW462.51 g/mol
LogP5.08
Rot. Bonds5

About (6S)-N-(4-fluorophenyl)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

(6S)-N-(4-fluorophenyl)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (PubChem CID 41039508) has the molecular formula C24H19FN4O3S and a molecular weight of 462.51 g/mol. Its IUPAC name is (6S)-N-(4-fluorophenyl)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name(6S)-N-(4-fluorophenyl)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
PubChem CID41039508
Molecular FormulaC24H19FN4O3S
Molecular Weight462.51 g/mol
Exact Mass462.12
IUPAC Name(6S)-N-(4-fluorophenyl)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cccc([N+](=O)[O-])c2)NC(=S)N1c1ccccc1
InChIInChI=1S/C24H19FN4O3S/c1-15-21(23(30)26-18-12-10-17(25)11-13-18)22(16-6-5-9-20(14-16)29(31)32)27-24(33)28(15)19-7-3-2-4-8-19/h2-14,22H,1H3,(H,26,30)(H,27,33)/t22-/m0/s1
InChIKeyPBDRGDBIUPGELB-QFIPXVFZSA-N
XLogP5.08
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.51
LogP ≤ 55.08
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

methyl (6R)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7993931
(6R)-N,N,4-trimethyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 8727696
methyl 2-[(6R)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-2-oxoacetate
CID 9242208
ethyl 3-(4-fluorophenyl)-4-methyl-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 10916697
3-(4-fluorophenyl)-6-(4-hydroxyphenyl)-4-methyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 45355712
6-(4-fluorophenyl)-3-(4-methoxyphenyl)-4-methyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 42994828
(6R)-3-(4-methoxyphenyl)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-6-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 41464350
(6S)-N-(3,4-difluorophenyl)-3,4-dimethyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxamide
CID 9449450
6-(4-fluorophenyl)-3,4-dimethyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 19256457
6-(4-chlorophenyl)-3,4-dimethyl-N-(3-nitrophenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 18278466
(6R)-4-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3,6-diphenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 25414809
6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-N-(4-methylphenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 24615230

Frequently Asked Questions

What is the IUPAC name of (6S)-N-(4-fluorophenyl)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The IUPAC name of (6S)-N-(4-fluorophenyl)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (CID 41039508) is (6S)-N-(4-fluorophenyl)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for (6S)-N-(4-fluorophenyl)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The canonical SMILES for (6S)-N-(4-fluorophenyl)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccc(F)cc2)[C@H](c2cccc([N+](=O)[O-])c2)NC(=S)N1c1ccccc1.
What is the InChIKey of (6S)-N-(4-fluorophenyl)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The InChIKey is PBDRGDBIUPGELB-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H19FN4O3S/c1-15-21(23(30)26-18-12-10-17(25)11-13-18)22(16-6-5-9-20(14-16)29(31)32)27-24(33)28(15)19-7-3-2-4-8-19/h2-14,22H,1H3,(H,26,30)(H,27,33)/t22-/m0/s1.
What are the key properties of (6S)-N-(4-fluorophenyl)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
(6S)-N-(4-fluorophenyl)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide has a molecular weight of 462.51 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-N-(4-fluorophenyl)-4-methyl-6-(3-nitrophenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 41039508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).