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

C24H29N3O2S — CID 7166449

IUPAC(4S)-4-(2-hexoxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCCCCCCOc1ccccc1[C@@H]1NC(=S)NC(C)=C1C(=O)Nc1ccccc1
InChIInChI=1S/C24H29N3O2S/c1-3-4-5-11-16-29-20-15-10-9-14-19(20)22-21(17(2)25-24(30)27-22)23(28)26-18-12-7-6-8-13-18/h6-10,12-15,22H,3-5,11,16H2,1-2H3,(H,26,28)(H2,25,27,30)/t22-/m0/s1
InChIKeyUFLBZDQKNRAOEZ-QFIPXVFZSA-N
MW423.58 g/mol
LogP5.08
Rot. Bonds9

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

(4S)-4-(2-hexoxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 7166449) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is (4S)-4-(2-hexoxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4S)-4-(2-hexoxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID7166449
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC Name(4S)-4-(2-hexoxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCCCCCCOc1ccccc1[C@@H]1NC(=S)NC(C)=C1C(=O)Nc1ccccc1
InChIInChI=1S/C24H29N3O2S/c1-3-4-5-11-16-29-20-15-10-9-14-19(20)22-21(17(2)25-24(30)27-22)23(28)26-18-12-7-6-8-13-18/h6-10,12-15,22H,3-5,11,16H2,1-2H3,(H,26,28)(H2,25,27,30)/t22-/m0/s1
InChIKeyUFLBZDQKNRAOEZ-QFIPXVFZSA-N
XLogP5.08
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S)-4-(2-hexoxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

6-methyl-4-(2-octoxyphenyl)-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 17386085
6-methyl-4-(4-pentoxyphenyl)-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3729149
ethyl (4R)-6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2291601
N-(2-ethoxyphenyl)-4-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3801251
(4S)-4-(2-methoxyphenyl)-N-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 989830
(4S)-4-[2-(difluoromethoxy)phenyl]-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7810833
(4S)-4-(5-bromo-2-propoxyphenyl)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2192384
benzyl 6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103288
benzyl (4S)-6-methyl-4-(2-propoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7089313
N-(4-fluorophenyl)-4-(2-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 25187884
(4S)-4-(2-bromophenyl)-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1291744
N-(4-bromophenyl)-4-[2-(difluoromethoxy)phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 4998843

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-hexoxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4S)-4-(2-hexoxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 7166449) is (4S)-4-(2-hexoxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4S)-4-(2-hexoxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4S)-4-(2-hexoxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CCCCCCOc1ccccc1[C@@H]1NC(=S)NC(C)=C1C(=O)Nc1ccccc1.
What is the InChIKey of (4S)-4-(2-hexoxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is UFLBZDQKNRAOEZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-3-4-5-11-16-29-20-15-10-9-14-19(20)22-21(17(2)25-24(30)27-22)23(28)26-18-12-7-6-8-13-18/h6-10,12-15,22H,3-5,11,16H2,1-2H3,(H,26,28)(H2,25,27,30)/t22-/m0/s1.
What are the key properties of (4S)-4-(2-hexoxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4S)-4-(2-hexoxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 423.58 g/mol, XLogP of 5.08, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-hexoxyphenyl)-6-methyl-N-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 7166449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).