5-hydrazinyl-11-methyl-4-(2-methylphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C17H20N5OS+ — CID 4294747

IUPAC5-hydrazinyl-11-methyl-4-(2-methylphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCc1ccccc1-n1c(NN)nc2sc3c(c2c1=O)CC[NH+](C)C3
InChIInChI=1S/C17H19N5OS/c1-10-5-3-4-6-12(10)22-16(23)14-11-7-8-21(2)9-13(11)24-15(14)19-17(22)20-18/h3-6H,7-9,18H2,1-2H3,(H,19,20)/p+1
InChIKeyFMJWSEGRQWLMIL-UHFFFAOYSA-O
MW342.45 g/mol
LogP0.61
Rot. Bonds2

About 5-hydrazinyl-11-methyl-4-(2-methylphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

5-hydrazinyl-11-methyl-4-(2-methylphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 4294747) has the molecular formula C17H20N5OS+ and a molecular weight of 342.45 g/mol. Its IUPAC name is 5-hydrazinyl-11-methyl-4-(2-methylphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name5-hydrazinyl-11-methyl-4-(2-methylphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID4294747
Molecular FormulaC17H20N5OS+
Molecular Weight342.45 g/mol
Exact Mass342.14
IUPAC Name5-hydrazinyl-11-methyl-4-(2-methylphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCc1ccccc1-n1c(NN)nc2sc3c(c2c1=O)CC[NH+](C)C3
InChIInChI=1S/C17H19N5OS/c1-10-5-3-4-6-12(10)22-16(23)14-11-7-8-21(2)9-13(11)24-15(14)19-17(22)20-18/h3-6H,7-9,18H2,1-2H3,(H,19,20)/p+1
InChIKeyFMJWSEGRQWLMIL-UHFFFAOYSA-O
XLogP0.61
TPSA77.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-tert-butyl-2-hydrazinyl-3-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 142735853
11-methyl-4-(2-methylphenyl)-5-sulfanylidene-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-dien-3-one
CID 7389792
3-(2-methylphenyl)-2-(piperazine-1,4-diium-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7831995
5-[[(2S)-butan-2-yl]amino]-4-(3-chlorophenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2025793
(7S)-2,7-dimethyl-3-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 806202
4-(4-chlorophenyl)-5-(2-methoxyethylamino)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2035969
11-(2-methylphenyl)-10-propan-2-ylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1341200
N-methyl-2-[[4-(2-methylphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide
CID 8663370
5-[(3,4-dichlorophenyl)methylsulfanyl]-11-methyl-4-phenyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2269842
3-(2-methylphenyl)-2-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 10834422
4-(4-methoxyphenyl)-11-methyl-5-propan-2-ylsulfanyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2024550
2-[(3-amino-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-5-yl)sulfanyl]-1-phenylethanone
CID 7358303

Frequently Asked Questions

What is the IUPAC name of 5-hydrazinyl-11-methyl-4-(2-methylphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The IUPAC name of 5-hydrazinyl-11-methyl-4-(2-methylphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 4294747) is 5-hydrazinyl-11-methyl-4-(2-methylphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.
What is the SMILES notation for 5-hydrazinyl-11-methyl-4-(2-methylphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The canonical SMILES for 5-hydrazinyl-11-methyl-4-(2-methylphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is Cc1ccccc1-n1c(NN)nc2sc3c(c2c1=O)CC[NH+](C)C3.
What is the InChIKey of 5-hydrazinyl-11-methyl-4-(2-methylphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is FMJWSEGRQWLMIL-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19N5OS/c1-10-5-3-4-6-12(10)22-16(23)14-11-7-8-21(2)9-13(11)24-15(14)19-17(22)20-18/h3-6H,7-9,18H2,1-2H3,(H,19,20)/p+1.
What are the key properties of 5-hydrazinyl-11-methyl-4-(2-methylphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
5-hydrazinyl-11-methyl-4-(2-methylphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 342.45 g/mol, XLogP of 0.61, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydrazinyl-11-methyl-4-(2-methylphenyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 4294747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).