(5S)-5-(cyclopropyliminomethyl)-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

C15H15N3O3S — CID 6955907

IUPAC(5S)-5-(cyclopropyliminomethyl)-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccccc1N1C(=O)[C@@H](/C=N/C2CC2)C(=O)NC1=S
InChIInChI=1S/C15H15N3O3S/c1-21-12-5-3-2-4-11(12)18-14(20)10(8-16-9-6-7-9)13(19)17-15(18)22/h2-5,8-10H,6-7H2,1H3,(H,17,19,22)/b16-8+/t10-/m0/s1
InChIKeyMAVMQJRFBKAISX-MDKXCRPYSA-N
MW317.37 g/mol
LogP1.29
Rot. Bonds4

About (5S)-5-(cyclopropyliminomethyl)-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione

(5S)-5-(cyclopropyliminomethyl)-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (PubChem CID 6955907) has the molecular formula C15H15N3O3S and a molecular weight of 317.37 g/mol. Its IUPAC name is (5S)-5-(cyclopropyliminomethyl)-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name(5S)-5-(cyclopropyliminomethyl)-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
PubChem CID6955907
Molecular FormulaC15H15N3O3S
Molecular Weight317.37 g/mol
Exact Mass317.08
IUPAC Name(5S)-5-(cyclopropyliminomethyl)-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
SMILESCOc1ccccc1N1C(=O)[C@@H](/C=N/C2CC2)C(=O)NC1=S
InChIInChI=1S/C15H15N3O3S/c1-21-12-5-3-2-4-11(12)18-14(20)10(8-16-9-6-7-9)13(19)17-15(18)22/h2-5,8-10H,6-7H2,1H3,(H,17,19,22)/b16-8+/t10-/m0/s1
InChIKeyMAVMQJRFBKAISX-MDKXCRPYSA-N
XLogP1.29
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (5S)-5-(cyclopropyliminomethyl)-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione with MolForge

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Launch Full Analysis

Related Compounds

5-[(1-benzylpiperidin-1-ium-4-yl)iminomethyl]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7367073
(5S)-1-(2-methoxyphenyl)-5-methyl-2-sulfanylidene-1,3-diazinan-4-one
CID 850225
2-(2-methoxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2847719
2-[[1-(2,5-dimethoxyphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl]methylideneamino]ethyl-diethylazanium
CID 6998243
(5R)-5-[[(1S,2S)-2-aminocyclohexyl]iminomethyl]-1-(2-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 7474547
(5Z)-1-(2-methoxyphenyl)-5-[(2-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1068367
(5R)-5-(cyclohexyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7430403
(5S)-5-(cycloheptyliminomethyl)-1-ethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7056129
(5E)-1-(2-methoxyphenyl)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-4,6-dione
CID 126177948
(5R)-5-[[(1R,2S)-2-aminocyclohexyl]iminomethyl]-1-(4-methylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 11905709
(5E)-3-(2-methoxyphenyl)-5-[(4-methylphenyl)methylidene]-2-sulfanylideneimidazolidin-4-one
CID 19546801
(5R)-5-(benzyliminomethyl)-1-(2,5-dimethylphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 6997960

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(cyclopropyliminomethyl)-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The IUPAC name of (5S)-5-(cyclopropyliminomethyl)-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione (CID 6955907) is (5S)-5-(cyclopropyliminomethyl)-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for (5S)-5-(cyclopropyliminomethyl)-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for (5S)-5-(cyclopropyliminomethyl)-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is COc1ccccc1N1C(=O)[C@@H](/C=N/C2CC2)C(=O)NC1=S.
What is the InChIKey of (5S)-5-(cyclopropyliminomethyl)-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
The InChIKey is MAVMQJRFBKAISX-MDKXCRPYSA-N. The full InChI is InChI=1S/C15H15N3O3S/c1-21-12-5-3-2-4-11(12)18-14(20)10(8-16-9-6-7-9)13(19)17-15(18)22/h2-5,8-10H,6-7H2,1H3,(H,17,19,22)/b16-8+/t10-/m0/s1.
What are the key properties of (5S)-5-(cyclopropyliminomethyl)-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione?
(5S)-5-(cyclopropyliminomethyl)-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione has a molecular weight of 317.37 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(cyclopropyliminomethyl)-1-(2-methoxyphenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 6955907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).