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

C22H24BrN3O2S — CID 2192384

IUPAC(4S)-4-(5-bromo-2-propoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCCCOc1ccc(Br)cc1[C@@H]1NC(=S)NC(C)=C1C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C22H24BrN3O2S/c1-4-11-28-18-10-7-15(23)12-17(18)20-19(14(3)24-22(29)26-20)21(27)25-16-8-5-13(2)6-9-16/h5-10,12,20H,4,11H2,1-3H3,(H,25,27)(H2,24,26,29)/t20-/m0/s1
InChIKeyMBMZSHPAODEYJH-FQEVSTJZSA-N
MW474.42 g/mol
LogP4.98
Rot. Bonds6

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

(4S)-4-(5-bromo-2-propoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 2192384) has the molecular formula C22H24BrN3O2S and a molecular weight of 474.42 g/mol. Its IUPAC name is (4S)-4-(5-bromo-2-propoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4S)-4-(5-bromo-2-propoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID2192384
Molecular FormulaC22H24BrN3O2S
Molecular Weight474.42 g/mol
Exact Mass473.08
IUPAC Name(4S)-4-(5-bromo-2-propoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCCCOc1ccc(Br)cc1[C@@H]1NC(=S)NC(C)=C1C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C22H24BrN3O2S/c1-4-11-28-18-10-7-15(23)12-17(18)20-19(14(3)24-22(29)26-20)21(27)25-16-8-5-13(2)6-9-16/h5-10,12,20H,4,11H2,1-3H3,(H,25,27)(H2,24,26,29)/t20-/m0/s1
InChIKeyMBMZSHPAODEYJH-FQEVSTJZSA-N
XLogP4.98
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.42
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(5-bromo-2-ethoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 25239141
4-(2,5-dimethoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2851182
(4R)-4-(5-bromo-2-propan-2-yloxyphenyl)-N-(3,4-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1302560
4-(5-bromo-2-hydroxyphenyl)-N-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2860864
6-methyl-4-(2-octoxyphenyl)-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 17386085
(4S)-4-(2-hexoxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7166449
ethyl (4R)-4-(5-bromo-2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7973611
4-(5-bromo-2-methoxyphenyl)-N-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3348205
4-(5-bromo-2-fluorophenyl)-6-methyl-N-(4-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 42996690
4-(5-bromo-2-hydroxyphenyl)-6-methyl-N-(3-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2849587
(4S)-4-(2-fluorophenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111617
4-(4-ethoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2920262

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(5-bromo-2-propoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4S)-4-(5-bromo-2-propoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 2192384) is (4S)-4-(5-bromo-2-propoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4S)-4-(5-bromo-2-propoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4S)-4-(5-bromo-2-propoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CCCOc1ccc(Br)cc1[C@@H]1NC(=S)NC(C)=C1C(=O)Nc1ccc(C)cc1.
What is the InChIKey of (4S)-4-(5-bromo-2-propoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is MBMZSHPAODEYJH-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24BrN3O2S/c1-4-11-28-18-10-7-15(23)12-17(18)20-19(14(3)24-22(29)26-20)21(27)25-16-8-5-13(2)6-9-16/h5-10,12,20H,4,11H2,1-3H3,(H,25,27)(H2,24,26,29)/t20-/m0/s1.
What are the key properties of (4S)-4-(5-bromo-2-propoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4S)-4-(5-bromo-2-propoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 474.42 g/mol, XLogP of 4.98, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(5-bromo-2-propoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 2192384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).