2-methylpropyl (4R,5S)-4-(2-bromophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate

C16H19BrN2O2S — CID 2142518

IUPAC2-methylpropyl (4R,5S)-4-(2-bromophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=S)N[C@@H](c2ccccc2Br)[C@@H]1C(=O)OCC(C)C
InChIInChI=1S/C16H19BrN2O2S/c1-9(2)8-21-15(20)13-10(3)18-16(22)19-14(13)11-6-4-5-7-12(11)17/h4-7,9,13-14H,3,8H2,1-2H3,(H2,18,19,22)/t13-,14+/m1/s1
InChIKeyOUWWDEXMFWWYQI-KGLIPLIRSA-N
MW383.31 g/mol
LogP3.30
Rot. Bonds4

About 2-methylpropyl (4R,5S)-4-(2-bromophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate

2-methylpropyl (4R,5S)-4-(2-bromophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate (PubChem CID 2142518) has the molecular formula C16H19BrN2O2S and a molecular weight of 383.31 g/mol. Its IUPAC name is 2-methylpropyl (4R,5S)-4-(2-bromophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (4R,5S)-4-(2-bromophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
PubChem CID2142518
Molecular FormulaC16H19BrN2O2S
Molecular Weight383.31 g/mol
Exact Mass382.04
IUPAC Name2-methylpropyl (4R,5S)-4-(2-bromophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
SMILESC=C1NC(=S)N[C@@H](c2ccccc2Br)[C@@H]1C(=O)OCC(C)C
InChIInChI=1S/C16H19BrN2O2S/c1-9(2)8-21-15(20)13-10(3)18-16(22)19-14(13)11-6-4-5-7-12(11)17/h4-7,9,13-14H,3,8H2,1-2H3,(H2,18,19,22)/t13-,14+/m1/s1
InChIKeyOUWWDEXMFWWYQI-KGLIPLIRSA-N
XLogP3.30
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.31
LogP ≤ 53.30
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

2-methylpropyl (4R,5S)-4-(4-fluorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 2142512
(4R,5S)-4-(2-bromophenyl)-N-(3,5-dimethylphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxamide
CID 2203148
2-ethoxyethyl (4R,5S)-4-(2-bromophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2059592
2-methoxyethyl (4S,5R)-4-(4-bromophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 2188228
ethyl 4-(2,4-dimethoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 3288610
ethyl 4-(4-chlorophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 5072602
2-methoxyethyl (4S,5R)-4-(2-hydroxynaphthalen-1-yl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 2324276
ethyl 6-(2-bromophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91210558
ethyl 4-methylidene-6-(5-methylthiophen-2-yl)-2-sulfanylidene-1,3-diazinane-5-carboxylate
CID 3479126
[(4S,5R)-4-(2-methoxyphenyl)-6-methylidene-2-sulfanylidene-1,3-diazinan-5-yl]-phenylmethanone
CID 2451559
bis(2-methylpropyl) (15R,16R)-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,16-dicarboxylate
CID 1098666
propyl (4S,5S)-4-(2-fluorophenyl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 2170708

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (4R,5S)-4-(2-bromophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The IUPAC name of 2-methylpropyl (4R,5S)-4-(2-bromophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate (CID 2142518) is 2-methylpropyl (4R,5S)-4-(2-bromophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate.
What is the SMILES notation for 2-methylpropyl (4R,5S)-4-(2-bromophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The canonical SMILES for 2-methylpropyl (4R,5S)-4-(2-bromophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate is C=C1NC(=S)N[C@@H](c2ccccc2Br)[C@@H]1C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl (4R,5S)-4-(2-bromophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate?
The InChIKey is OUWWDEXMFWWYQI-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H19BrN2O2S/c1-9(2)8-21-15(20)13-10(3)18-16(22)19-14(13)11-6-4-5-7-12(11)17/h4-7,9,13-14H,3,8H2,1-2H3,(H2,18,19,22)/t13-,14+/m1/s1.
What are the key properties of 2-methylpropyl (4R,5S)-4-(2-bromophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate?
2-methylpropyl (4R,5S)-4-(2-bromophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate has a molecular weight of 383.31 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (4R,5S)-4-(2-bromophenyl)-6-methylidene-2-sulfanylidene-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 2142518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).