(NE)-N-[3-methyl-5-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]nitramide

C9H13N5O3S2 — CID 20643182

IUPAC(NE)-N-[3-methyl-5-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]nitramide
SMILESCSc1ncc(CN2COCN(C)/C2=N\[N+](=O)[O-])s1
InChIInChI=1S/C9H13N5O3S2/c1-12-5-17-6-13(8(12)11-14(15)16)4-7-3-10-9(18-2)19-7/h3H,4-6H2,1-2H3/b11-8+
InChIKeyPULHNSDVEHPPHK-DHZHZOJOSA-N
MW303.37 g/mol
LogP1.09
Rot. Bonds4

About (NE)-N-[3-methyl-5-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]nitramide

(NE)-N-[3-methyl-5-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]nitramide (PubChem CID 20643182) has the molecular formula C9H13N5O3S2 and a molecular weight of 303.37 g/mol. Its IUPAC name is (NE)-N-[3-methyl-5-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]nitramide.

Molecular Properties

Compound Name(NE)-N-[3-methyl-5-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]nitramide
PubChem CID20643182
Molecular FormulaC9H13N5O3S2
Molecular Weight303.37 g/mol
Exact Mass303.05
IUPAC Name(NE)-N-[3-methyl-5-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]nitramide
SMILESCSc1ncc(CN2COCN(C)/C2=N\[N+](=O)[O-])s1
InChIInChI=1S/C9H13N5O3S2/c1-12-5-17-6-13(8(12)11-14(15)16)4-7-3-10-9(18-2)19-7/h3H,4-6H2,1-2H3/b11-8+
InChIKeyPULHNSDVEHPPHK-DHZHZOJOSA-N
XLogP1.09
TPSA84.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[3-methyl-5-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]nitramide?
The IUPAC name of (NE)-N-[3-methyl-5-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]nitramide (CID 20643182) is (NE)-N-[3-methyl-5-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]nitramide.
What is the SMILES notation for (NE)-N-[3-methyl-5-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]nitramide?
The canonical SMILES for (NE)-N-[3-methyl-5-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]nitramide is CSc1ncc(CN2COCN(C)/C2=N\[N+](=O)[O-])s1.
What is the InChIKey of (NE)-N-[3-methyl-5-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]nitramide?
The InChIKey is PULHNSDVEHPPHK-DHZHZOJOSA-N. The full InChI is InChI=1S/C9H13N5O3S2/c1-12-5-17-6-13(8(12)11-14(15)16)4-7-3-10-9(18-2)19-7/h3H,4-6H2,1-2H3/b11-8+.
What are the key properties of (NE)-N-[3-methyl-5-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]nitramide?
(NE)-N-[3-methyl-5-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]nitramide has a molecular weight of 303.37 g/mol, XLogP of 1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[3-methyl-5-[(2-methylsulfanyl-1,3-thiazol-5-yl)methyl]-1,3,5-oxadiazinan-4-ylidene]nitramide is sourced from PubChem (CID 20643182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).