methyl (6S)-6-(4-bromothiophen-2-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C12H13BrN2O2S2 — CID 8864334

IUPACmethyl (6S)-6-(4-bromothiophen-2-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=S)N[C@@H]1c1cc(Br)cs1
InChIInChI=1S/C12H13BrN2O2S2/c1-6-9(11(16)17-3)10(14-12(18)15(6)2)8-4-7(13)5-19-8/h4-5,10H,1-3H3,(H,14,18)/t10-/m1/s1
InChIKeySMKAAOAILBINCI-SNVBAGLBSA-N
MW361.29 g/mol
LogP2.82
Rot. Bonds2

About methyl (6S)-6-(4-bromothiophen-2-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-6-(4-bromothiophen-2-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 8864334) has the molecular formula C12H13BrN2O2S2 and a molecular weight of 361.29 g/mol. Its IUPAC name is methyl (6S)-6-(4-bromothiophen-2-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-6-(4-bromothiophen-2-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID8864334
Molecular FormulaC12H13BrN2O2S2
Molecular Weight361.29 g/mol
Exact Mass359.96
IUPAC Namemethyl (6S)-6-(4-bromothiophen-2-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=S)N[C@@H]1c1cc(Br)cs1
InChIInChI=1S/C12H13BrN2O2S2/c1-6-9(11(16)17-3)10(14-12(18)15(6)2)8-4-7(13)5-19-8/h4-5,10H,1-3H3,(H,14,18)/t10-/m1/s1
InChIKeySMKAAOAILBINCI-SNVBAGLBSA-N
XLogP2.82
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.29
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (6S)-6-(4-bromothiophen-2-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl (6R)-6-(4-bromothiophen-2-yl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8822121
2-methoxyethyl (6R)-6-(4-bromothiophen-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8862895
methyl 6-(4-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3255587
methyl (4R)-4-(4-bromothiophen-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 8822616
methyl 3,4-dimethyl-6-[3-(phenylcarbamoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763396
ethyl (6R)-6-(4-bromothiophen-2-yl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9086172
methyl (6R)-3,4-dimethyl-6-[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92517985
(6R)-N-(2-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxamide
CID 30201744
methyl (6S)-3,4-dimethyl-2-oxo-6-(5-phenylthiophen-2-yl)-1,6-dihydropyrimidine-5-carboxylate
CID 8862812
1-[6-(3,5-dibromo-4-hydroxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110529169
ethyl 6-[3-[(3-bromobenzoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3355287
methyl (6S)-6-(3-bromo-4,5-dihydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1310348

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-(4-bromothiophen-2-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-6-(4-bromothiophen-2-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 8864334) is methyl (6S)-6-(4-bromothiophen-2-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-6-(4-bromothiophen-2-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-6-(4-bromothiophen-2-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(C)C(=S)N[C@@H]1c1cc(Br)cs1.
What is the InChIKey of methyl (6S)-6-(4-bromothiophen-2-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is SMKAAOAILBINCI-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13BrN2O2S2/c1-6-9(11(16)17-3)10(14-12(18)15(6)2)8-4-7(13)5-19-8/h4-5,10H,1-3H3,(H,14,18)/t10-/m1/s1.
What are the key properties of methyl (6S)-6-(4-bromothiophen-2-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-6-(4-bromothiophen-2-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 361.29 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-(4-bromothiophen-2-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 8864334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).