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

C19H19N3O2S — CID 1103283

IUPAC(4S)-4-(4-hydroxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2)[C@H](c2ccc(O)cc2)NC(=S)N1
InChIInChI=1S/C19H19N3O2S/c1-11-3-7-14(8-4-11)21-18(24)16-12(2)20-19(25)22-17(16)13-5-9-15(23)10-6-13/h3-10,17,23H,1-2H3,(H,21,24)(H2,20,22,25)/t17-/m0/s1
InChIKeyOCAANGFFPFMJRU-KRWDZBQOSA-N
MW353.45 g/mol
LogP3.13
Rot. Bonds3

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

(4S)-4-(4-hydroxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 1103283) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is (4S)-4-(4-hydroxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4S)-4-(4-hydroxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID1103283
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name(4S)-4-(4-hydroxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(C)cc2)[C@H](c2ccc(O)cc2)NC(=S)N1
InChIInChI=1S/C19H19N3O2S/c1-11-3-7-14(8-4-11)21-18(24)16-12(2)20-19(25)22-17(16)13-5-9-15(23)10-6-13/h3-10,17,23H,1-2H3,(H,21,24)(H2,20,22,25)/t17-/m0/s1
InChIKeyOCAANGFFPFMJRU-KRWDZBQOSA-N
XLogP3.13
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-hydroxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2878532
4-(4-hydroxyphenyl)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2866744
4-(4-ethylphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 46802525
(4R)-N-(4-ethoxyphenyl)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 6967864
N-(3,4-difluorophenyl)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2907574
(4R)-N-(3,4-difluorophenyl)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1337402
(4R)-N-(3-chloro-4-methylphenyl)-4-(4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1351213
4-(4-ethoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2920262
4-(4-hydroxyphenyl)-6-methyl-N-(2-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2853735
(4R)-4-(3-fluorophenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 26011412
(4R)-4-[4-(dimethylamino)phenyl]-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7124949
(4R)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1050648

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-hydroxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4S)-4-(4-hydroxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 1103283) is (4S)-4-(4-hydroxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4S)-4-(4-hydroxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4S)-4-(4-hydroxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2ccc(C)cc2)[C@H](c2ccc(O)cc2)NC(=S)N1.
What is the InChIKey of (4S)-4-(4-hydroxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is OCAANGFFPFMJRU-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-11-3-7-14(8-4-11)21-18(24)16-12(2)20-19(25)22-17(16)13-5-9-15(23)10-6-13/h3-10,17,23H,1-2H3,(H,21,24)(H2,20,22,25)/t17-/m0/s1.
What are the key properties of (4S)-4-(4-hydroxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4S)-4-(4-hydroxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 353.45 g/mol, XLogP of 3.13, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-hydroxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 1103283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).