N-[(E)-(1-butan-2-yl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyridine-4-carbohydrazide

C15H17N5O3S — CID 171376450

IUPACN-[(E)-(1-butan-2-yl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyridine-4-carbohydrazide
SMILESCCC(C)N1C(=O)/C(=C/N(N)C(=O)c2ccncc2)C(=O)NC1=S
InChIInChI=1S/C15H17N5O3S/c1-3-9(2)20-14(23)11(12(21)18-15(20)24)8-19(16)13(22)10-4-6-17-7-5-10/h4-9H,3,16H2,1-2H3,(H,18,21,24)/b11-8+
InChIKeyWBJYDMHYOSEXHX-DHZHZOJOSA-N
MW347.40 g/mol
LogP0.32
Rot. Bonds4

About N-[(E)-(1-butan-2-yl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyridine-4-carbohydrazide

N-[(E)-(1-butan-2-yl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyridine-4-carbohydrazide (PubChem CID 171376450) has the molecular formula C15H17N5O3S and a molecular weight of 347.40 g/mol. Its IUPAC name is N-[(E)-(1-butan-2-yl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyridine-4-carbohydrazide.

Molecular Properties

Compound NameN-[(E)-(1-butan-2-yl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyridine-4-carbohydrazide
PubChem CID171376450
Molecular FormulaC15H17N5O3S
Molecular Weight347.40 g/mol
Exact Mass347.11
IUPAC NameN-[(E)-(1-butan-2-yl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyridine-4-carbohydrazide
SMILESCCC(C)N1C(=O)/C(=C/N(N)C(=O)c2ccncc2)C(=O)NC1=S
InChIInChI=1S/C15H17N5O3S/c1-3-9(2)20-14(23)11(12(21)18-15(20)24)8-19(16)13(22)10-4-6-17-7-5-10/h4-9H,3,16H2,1-2H3,(H,18,21,24)/b11-8+
InChIKeyWBJYDMHYOSEXHX-DHZHZOJOSA-N
XLogP0.32
TPSA108.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(1-butan-2-yl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyridine-4-carbohydrazide?
The IUPAC name of N-[(E)-(1-butan-2-yl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyridine-4-carbohydrazide (CID 171376450) is N-[(E)-(1-butan-2-yl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyridine-4-carbohydrazide.
What is the SMILES notation for N-[(E)-(1-butan-2-yl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyridine-4-carbohydrazide?
The canonical SMILES for N-[(E)-(1-butan-2-yl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyridine-4-carbohydrazide is CCC(C)N1C(=O)/C(=C/N(N)C(=O)c2ccncc2)C(=O)NC1=S.
What is the InChIKey of N-[(E)-(1-butan-2-yl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyridine-4-carbohydrazide?
The InChIKey is WBJYDMHYOSEXHX-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H17N5O3S/c1-3-9(2)20-14(23)11(12(21)18-15(20)24)8-19(16)13(22)10-4-6-17-7-5-10/h4-9H,3,16H2,1-2H3,(H,18,21,24)/b11-8+.
What are the key properties of N-[(E)-(1-butan-2-yl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyridine-4-carbohydrazide?
N-[(E)-(1-butan-2-yl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyridine-4-carbohydrazide has a molecular weight of 347.40 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-butan-2-yl-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]pyridine-4-carbohydrazide is sourced from PubChem (CID 171376450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).