(4S)-2,6-dioxo-N-[4-(sulfanylmethyl)phenyl]-1,3-diazinane-4-carboxamide

C12H13N3O3S — CID 163758060

IUPAC(4S)-2,6-dioxo-N-[4-(sulfanylmethyl)phenyl]-1,3-diazinane-4-carboxamide
SMILESO=C1C[C@@H](C(=O)Nc2ccc(CS)cc2)NC(=O)N1
InChIInChI=1S/C12H13N3O3S/c16-10-5-9(14-12(18)15-10)11(17)13-8-3-1-7(6-19)2-4-8/h1-4,9,19H,5-6H2,(H,13,17)(H2,14,15,16,18)/t9-/m0/s1
InChIKeyLVUSDERKVAQIDW-VIFPVBQESA-N
MW279.32 g/mol
LogP0.65
Rot. Bonds3

About (4S)-2,6-dioxo-N-[4-(sulfanylmethyl)phenyl]-1,3-diazinane-4-carboxamide

(4S)-2,6-dioxo-N-[4-(sulfanylmethyl)phenyl]-1,3-diazinane-4-carboxamide (PubChem CID 163758060) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is (4S)-2,6-dioxo-N-[4-(sulfanylmethyl)phenyl]-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound Name(4S)-2,6-dioxo-N-[4-(sulfanylmethyl)phenyl]-1,3-diazinane-4-carboxamide
PubChem CID163758060
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name(4S)-2,6-dioxo-N-[4-(sulfanylmethyl)phenyl]-1,3-diazinane-4-carboxamide
SMILESO=C1C[C@@H](C(=O)Nc2ccc(CS)cc2)NC(=O)N1
InChIInChI=1S/C12H13N3O3S/c16-10-5-9(14-12(18)15-10)11(17)13-8-3-1-7(6-19)2-4-8/h1-4,9,19H,5-6H2,(H,13,17)(H2,14,15,16,18)/t9-/m0/s1
InChIKeyLVUSDERKVAQIDW-VIFPVBQESA-N
XLogP0.65
TPSA87.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 50.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (4S)-2,6-dioxo-N-[4-(sulfanylmethyl)phenyl]-1,3-diazinane-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-ethylphenyl)-2,6-dioxo-1,3-diazinane-4-carboxamide
CID 167013292
2-morpholin-4-ium-4-ylidene-6-oxo-N-phenyl-1,3-diazinane-4-carboxamide
CID 3505690
2-[4-[(5-oxopyrrolidine-2-carbonyl)amino]phenyl]acetic acid
CID 24710537
(4S)-N-[4-[(2-fluorophenyl)methoxy]phenyl]-2,7-dioxo-1,3-diazepane-4-carboxamide
CID 92627136
(4S)-N-[1-(2-methylpropyl)imidazol-2-yl]-2,6-dioxo-1,3-diazinane-4-carboxamide
CID 154759445
methyl 2,6-dioxo-1,3-diazinane-4-carboxylate
CID 574666
(2R)-N-[4-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]-5-oxopyrrolidine-2-carboxamide
CID 98784893
6-oxo-N-phenyldiazinane-3-carboxamide
CID 78211041
(4S)-N-(4-chlorophenyl)-2-(2,3-dihydroindol-1-ium-1-ylidene)-6-oxo-1,3-diazinane-4-carboxamide
CID 7328242
potassium 2,6-dioxo-1,3-diazinane-4-carboxylate
CID 45048888
magnesium bis(2,6-dioxo-1,3-diazinane-4-carboxylate)
CID 122130903
(2S)-4-oxo-N-(3-oxo-4H-1,4-benzoxazin-6-yl)azetidine-2-carboxamide
CID 59802652

Frequently Asked Questions

What is the IUPAC name of (4S)-2,6-dioxo-N-[4-(sulfanylmethyl)phenyl]-1,3-diazinane-4-carboxamide?
The IUPAC name of (4S)-2,6-dioxo-N-[4-(sulfanylmethyl)phenyl]-1,3-diazinane-4-carboxamide (CID 163758060) is (4S)-2,6-dioxo-N-[4-(sulfanylmethyl)phenyl]-1,3-diazinane-4-carboxamide.
What is the SMILES notation for (4S)-2,6-dioxo-N-[4-(sulfanylmethyl)phenyl]-1,3-diazinane-4-carboxamide?
The canonical SMILES for (4S)-2,6-dioxo-N-[4-(sulfanylmethyl)phenyl]-1,3-diazinane-4-carboxamide is O=C1C[C@@H](C(=O)Nc2ccc(CS)cc2)NC(=O)N1.
What is the InChIKey of (4S)-2,6-dioxo-N-[4-(sulfanylmethyl)phenyl]-1,3-diazinane-4-carboxamide?
The InChIKey is LVUSDERKVAQIDW-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13N3O3S/c16-10-5-9(14-12(18)15-10)11(17)13-8-3-1-7(6-19)2-4-8/h1-4,9,19H,5-6H2,(H,13,17)(H2,14,15,16,18)/t9-/m0/s1.
What are the key properties of (4S)-2,6-dioxo-N-[4-(sulfanylmethyl)phenyl]-1,3-diazinane-4-carboxamide?
(4S)-2,6-dioxo-N-[4-(sulfanylmethyl)phenyl]-1,3-diazinane-4-carboxamide has a molecular weight of 279.32 g/mol, XLogP of 0.65, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,6-dioxo-N-[4-(sulfanylmethyl)phenyl]-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 163758060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).