propan-2-yl (4S)-4-(2-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C15H17BrN2O2S — CID 7528885

IUPACpropan-2-yl (4S)-4-(2-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2Br)NC(=S)N1
InChIInChI=1S/C15H17BrN2O2S/c1-8(2)20-14(19)12-9(3)17-15(21)18-13(12)10-6-4-5-7-11(10)16/h4-8,13H,1-3H3,(H2,17,18,21)/t13-/m1/s1
InChIKeyGIJOYFKIKWBITH-CYBMUJFWSA-N
MW369.28 g/mol
LogP3.19
Rot. Bonds3

About propan-2-yl (4S)-4-(2-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

propan-2-yl (4S)-4-(2-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7528885) has the molecular formula C15H17BrN2O2S and a molecular weight of 369.28 g/mol. Its IUPAC name is propan-2-yl (4S)-4-(2-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (4S)-4-(2-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7528885
Molecular FormulaC15H17BrN2O2S
Molecular Weight369.28 g/mol
Exact Mass368.02
IUPAC Namepropan-2-yl (4S)-4-(2-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2Br)NC(=S)N1
InChIInChI=1S/C15H17BrN2O2S/c1-8(2)20-14(19)12-9(3)17-15(21)18-13(12)10-6-4-5-7-11(10)16/h4-8,13H,1-3H3,(H2,17,18,21)/t13-/m1/s1
InChIKeyGIJOYFKIKWBITH-CYBMUJFWSA-N
XLogP3.19
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.28
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (4R)-4-(2-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7123799
propan-2-yl (4S)-6-methyl-4-(4-phenylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7993788
propan-2-yl (4R)-4-(2,6-difluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7832282
propan-2-yl (4R)-4-(4-chlorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 712586
propan-2-yl (4R)-6-methyl-4-(4-propan-2-ylphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40640109
methyl (4R)-6-methyl-4-(2-propan-2-yloxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1122262
(4S)-4-(2-bromophenyl)-N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1291744
propan-2-yl 6-methyl-4-(3-phenoxyphenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4065758
propan-2-yl 4-(2-hydroxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2830434
propan-2-yl (4S)-4-(3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 958458
propan-2-yl 4-(2-bromophenyl)-6-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843337
propan-2-yl 4-[4-[hydroxy(oxido)amino]phenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 163158074

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4S)-4-(2-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl (4S)-4-(2-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7528885) is propan-2-yl (4S)-4-(2-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl (4S)-4-(2-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl (4S)-4-(2-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2Br)NC(=S)N1.
What is the InChIKey of propan-2-yl (4S)-4-(2-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is GIJOYFKIKWBITH-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H17BrN2O2S/c1-8(2)20-14(19)12-9(3)17-15(21)18-13(12)10-6-4-5-7-11(10)16/h4-8,13H,1-3H3,(H2,17,18,21)/t13-/m1/s1.
What are the key properties of propan-2-yl (4S)-4-(2-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl (4S)-4-(2-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 369.28 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4S)-4-(2-bromophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7528885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).