1-(2,3-dimethylphenyl)-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea

C20H21N5O2S — CID 7923440

IUPAC1-(2,3-dimethylphenyl)-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea
SMILESCCn1nc(C(=O)NNC(=S)Nc2cccc(C)c2C)c2ccccc2c1=O
InChIInChI=1S/C20H21N5O2S/c1-4-25-19(27)15-10-6-5-9-14(15)17(24-25)18(26)22-23-20(28)21-16-11-7-8-12(2)13(16)3/h5-11H,4H2,1-3H3,(H,22,26)(H2,21,23,28)
InChIKeyBPSVGRCMZGYDLR-UHFFFAOYSA-N
MW395.49 g/mol
LogP2.66
Rot. Bonds3

About 1-(2,3-dimethylphenyl)-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea

1-(2,3-dimethylphenyl)-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea (PubChem CID 7923440) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea
PubChem CID7923440
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name1-(2,3-dimethylphenyl)-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea
SMILESCCn1nc(C(=O)NNC(=S)Nc2cccc(C)c2C)c2ccccc2c1=O
InChIInChI=1S/C20H21N5O2S/c1-4-25-19(27)15-10-6-5-9-14(15)17(24-25)18(26)22-23-20(28)21-16-11-7-8-12(2)13(16)3/h5-11H,4H2,1-3H3,(H,22,26)(H2,21,23,28)
InChIKeyBPSVGRCMZGYDLR-UHFFFAOYSA-N
XLogP2.66
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.66
H-Bond Donors ≤ 53
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-(3-chloro-4-methylphenyl)-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea
CID 8746174
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 7190114
N'-[2-(2,3-dimethylphenoxy)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 8838624
1-butyl-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea
CID 8746089
3-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-4-oxophthalazine-1-carboxamide
CID 18156568
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 7676808
N-(2-chlorophenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 7733216
3-ethyl-N-(2-fluorophenyl)-4-oxophthalazine-1-carboxamide
CID 4543224
3-ethyl-N'-(5-methylthiophene-2-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 27563716
3-ethyl-N'-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 9087227
1-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-3-(2-morpholin-4-ylethyl)thiourea
CID 8746128
N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 7969430

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea?
The IUPAC name of 1-(2,3-dimethylphenyl)-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea (CID 7923440) is 1-(2,3-dimethylphenyl)-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea?
The canonical SMILES for 1-(2,3-dimethylphenyl)-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea is CCn1nc(C(=O)NNC(=S)Nc2cccc(C)c2C)c2ccccc2c1=O.
What is the InChIKey of 1-(2,3-dimethylphenyl)-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea?
The InChIKey is BPSVGRCMZGYDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-4-25-19(27)15-10-6-5-9-14(15)17(24-25)18(26)22-23-20(28)21-16-11-7-8-12(2)13(16)3/h5-11H,4H2,1-3H3,(H,22,26)(H2,21,23,28).
What are the key properties of 1-(2,3-dimethylphenyl)-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea?
1-(2,3-dimethylphenyl)-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea has a molecular weight of 395.49 g/mol, XLogP of 2.66, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea is sourced from PubChem (CID 7923440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).