N-(4-fluorophenyl)-4-(2-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C18H16FN3O2S — CID 25187884

IUPACN-(4-fluorophenyl)-4-(2-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(F)cc2)C(c2ccccc2O)NC(=S)N1
InChIInChI=1S/C18H16FN3O2S/c1-10-15(17(24)21-12-8-6-11(19)7-9-12)16(22-18(25)20-10)13-4-2-3-5-14(13)23/h2-9,16,23H,1H3,(H,21,24)(H2,20,22,25)
InChIKeyVTFJTLUWGFRYNS-UHFFFAOYSA-N
MW357.41 g/mol
LogP2.96
Rot. Bonds3

About N-(4-fluorophenyl)-4-(2-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

N-(4-fluorophenyl)-4-(2-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 25187884) has the molecular formula C18H16FN3O2S and a molecular weight of 357.41 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-(2-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-(2-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID25187884
Molecular FormulaC18H16FN3O2S
Molecular Weight357.41 g/mol
Exact Mass357.09
IUPAC NameN-(4-fluorophenyl)-4-(2-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(F)cc2)C(c2ccccc2O)NC(=S)N1
InChIInChI=1S/C18H16FN3O2S/c1-10-15(17(24)21-12-8-6-11(19)7-9-12)16(22-18(25)20-10)13-4-2-3-5-14(13)23/h2-9,16,23H,1H3,(H,21,24)(H2,20,22,25)
InChIKeyVTFJTLUWGFRYNS-UHFFFAOYSA-N
XLogP2.96
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-(2-bromophenyl)-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1291744
(4S)-4-(2-fluorophenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111617
(4S)-4-[2-(difluoromethoxy)phenyl]-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7810833
4-(1,3-benzodioxol-4-yl)-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 56797842
N-(2,4-dimethylphenyl)-4-(2-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 73346187
N-(4-bromophenyl)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 4998843
(4R)-4-[4-(dimethylamino)phenyl]-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7124949
methyl 2-[6-methyl-5-[(4-methylphenyl)carbamoyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]benzoate
CID 24502522
4-(2,4-dimethoxyphenyl)-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 4303463
(4R)-4-(3-fluorophenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 26011412
4-(5-bromo-2-hydroxyphenyl)-N-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2860864
(4R)-N-(4-methoxyphenyl)-6-methyl-4-naphthalen-1-yl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111515

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-4-(2-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-4-(2-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 25187884) is N-(4-fluorophenyl)-4-(2-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-4-(2-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-4-(2-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccc(F)cc2)C(c2ccccc2O)NC(=S)N1.
What is the InChIKey of N-(4-fluorophenyl)-4-(2-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is VTFJTLUWGFRYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O2S/c1-10-15(17(24)21-12-8-6-11(19)7-9-12)16(22-18(25)20-10)13-4-2-3-5-14(13)23/h2-9,16,23H,1H3,(H,21,24)(H2,20,22,25).
What are the key properties of N-(4-fluorophenyl)-4-(2-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
N-(4-fluorophenyl)-4-(2-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 357.41 g/mol, XLogP of 2.96, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-(2-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 25187884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).