dimethyl-[2-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]carbamothioylamino]ethyl]azanium

C17H25N6O2S+ — CID 8747223

IUPACdimethyl-[2-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]carbamothioylamino]ethyl]azanium
SMILESCC(C)n1nc(C(=O)NNC(=S)NCC[NH+](C)C)c2ccccc2c1=O
InChIInChI=1S/C17H24N6O2S/c1-11(2)23-16(25)13-8-6-5-7-12(13)14(21-23)15(24)19-20-17(26)18-9-10-22(3)4/h5-8,11H,9-10H2,1-4H3,(H,19,24)(H2,18,20,26)/p+1
InChIKeyGLVULAFCMUUTBI-UHFFFAOYSA-O
MW377.49 g/mol
LogP-0.77
Rot. Bonds5

About dimethyl-[2-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]carbamothioylamino]ethyl]azanium

dimethyl-[2-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]carbamothioylamino]ethyl]azanium (PubChem CID 8747223) has the molecular formula C17H25N6O2S+ and a molecular weight of 377.49 g/mol. Its IUPAC name is dimethyl-[2-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]carbamothioylamino]ethyl]azanium.

Molecular Properties

Compound Namedimethyl-[2-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]carbamothioylamino]ethyl]azanium
PubChem CID8747223
Molecular FormulaC17H25N6O2S+
Molecular Weight377.49 g/mol
Exact Mass377.18
IUPAC Namedimethyl-[2-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]carbamothioylamino]ethyl]azanium
SMILESCC(C)n1nc(C(=O)NNC(=S)NCC[NH+](C)C)c2ccccc2c1=O
InChIInChI=1S/C17H24N6O2S/c1-11(2)23-16(25)13-8-6-5-7-12(13)14(21-23)15(24)19-20-17(26)18-9-10-22(3)4/h5-8,11H,9-10H2,1-4H3,(H,19,24)(H2,18,20,26)/p+1
InChIKeyGLVULAFCMUUTBI-UHFFFAOYSA-O
XLogP-0.77
TPSA92.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 5-0.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]-3-prop-2-enylthiourea
CID 8747100
4-oxo-N-phenyl-3-propan-2-ylphthalazine-1-carboxamide
CID 2598592
N-(3-hydroxy-4-methylpentyl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 111461070
N'-[2-(2-methylphenyl)acetyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
CID 27566475
1-butyl-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea
CID 8746089
1-butyl-3-[[3-(3-methylbutyl)-4-oxophthalazine-1-carbonyl]amino]thiourea
CID 8767000
N'-(2,3-dimethylbenzoyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
CID 55341302
N'-(3-bromo-1H-indole-2-carbonyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
CID 55915072
N'-[4-(methylsulfanylmethyl)benzoyl]-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
CID 35767608
N-[(4-fluorophenyl)methyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 2592153
N-[3-methyl-1-oxo-1-[2-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)hydrazinyl]butan-2-yl]acetamide
CID 42888349
N'-(4,5-dichloro-6-methylpyridine-3-carbonyl)-4-oxo-3-propan-2-ylphthalazine-1-carbohydrazide
CID 71914401

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]carbamothioylamino]ethyl]azanium?
The IUPAC name of dimethyl-[2-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]carbamothioylamino]ethyl]azanium (CID 8747223) is dimethyl-[2-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]carbamothioylamino]ethyl]azanium.
What is the SMILES notation for dimethyl-[2-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]carbamothioylamino]ethyl]azanium?
The canonical SMILES for dimethyl-[2-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]carbamothioylamino]ethyl]azanium is CC(C)n1nc(C(=O)NNC(=S)NCC[NH+](C)C)c2ccccc2c1=O.
What is the InChIKey of dimethyl-[2-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]carbamothioylamino]ethyl]azanium?
The InChIKey is GLVULAFCMUUTBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H24N6O2S/c1-11(2)23-16(25)13-8-6-5-7-12(13)14(21-23)15(24)19-20-17(26)18-9-10-22(3)4/h5-8,11H,9-10H2,1-4H3,(H,19,24)(H2,18,20,26)/p+1.
What are the key properties of dimethyl-[2-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]carbamothioylamino]ethyl]azanium?
dimethyl-[2-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]carbamothioylamino]ethyl]azanium has a molecular weight of 377.49 g/mol, XLogP of -0.77, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]carbamothioylamino]ethyl]azanium is sourced from PubChem (CID 8747223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).