(5S)-1-(2-methoxyphenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one

C12H14N2O2S — CID 850225

IUPAC(5S)-1-(2-methoxyphenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one
SMILESCOc1ccccc1N1C[C@H](C)C(=O)NC1=S
InChIInChI=1S/C12H14N2O2S/c1-8-7-14(12(17)13-11(8)15)9-5-3-4-6-10(9)16-2/h3-6,8H,7H2,1-2H3,(H,13,15,17)/t8-/m0/s1
InChIKeyOATPKXFBVODQMQ-QMMMGPOBSA-N
MW250.32 g/mol
LogP1.55
Rot. Bonds2

About (5S)-1-(2-methoxyphenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one

(5S)-1-(2-methoxyphenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one (PubChem CID 850225) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is (5S)-1-(2-methoxyphenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one.

Molecular Properties

Compound Name(5S)-1-(2-methoxyphenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one
PubChem CID850225
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name(5S)-1-(2-methoxyphenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one
SMILESCOc1ccccc1N1C[C@H](C)C(=O)NC1=S
InChIInChI=1S/C12H14N2O2S/c1-8-7-14(12(17)13-11(8)15)9-5-3-4-6-10(9)16-2/h3-6,8H,7H2,1-2H3,(H,13,15,17)/t8-/m0/s1
InChIKeyOATPKXFBVODQMQ-QMMMGPOBSA-N
XLogP1.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyphenyl)-5-methylpiperazine-2,3-dione
CID 122715416
(5S)-5-(cyclopropyliminomethyl)-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6955907
1-(5-chloro-2,4-dimethoxyphenyl)-5-methyl-1,3-diazinane-2,4-dione
CID 79778169
1-(2-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1380841
4-(2-methoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine
CID 117007415
1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2941796
3-(2-methoxyphenyl)-6-oxa-3-azabicyclo[3.1.1]heptan-2-one
CID 84786579
1-(2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670200
4-(2-methoxyphenyl)-2,2-dimethyl-1,4-diazepan-5-one
CID 117023693
(3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94075915
(3S,5R)-1-(2-methoxyphenyl)-3,5-dimethylpiperidine
CID 159772789
(3R)-5-[2-(3,4-dimethoxyphenyl)acetyl]-3-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 124587721

Frequently Asked Questions

What is the IUPAC name of (5S)-1-(2-methoxyphenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one?
The IUPAC name of (5S)-1-(2-methoxyphenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one (CID 850225) is (5S)-1-(2-methoxyphenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one.
What is the SMILES notation for (5S)-1-(2-methoxyphenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one?
The canonical SMILES for (5S)-1-(2-methoxyphenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one is COc1ccccc1N1C[C@H](C)C(=O)NC1=S.
What is the InChIKey of (5S)-1-(2-methoxyphenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one?
The InChIKey is OATPKXFBVODQMQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-8-7-14(12(17)13-11(8)15)9-5-3-4-6-10(9)16-2/h3-6,8H,7H2,1-2H3,(H,13,15,17)/t8-/m0/s1.
What are the key properties of (5S)-1-(2-methoxyphenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one?
(5S)-1-(2-methoxyphenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one has a molecular weight of 250.32 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(2-methoxyphenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one is sourced from PubChem (CID 850225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).