1-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-3-(2-morpholin-4-ylethyl)thiourea

C18H24N6O3S — CID 8746128

IUPAC1-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-3-(2-morpholin-4-ylethyl)thiourea
SMILESCCn1nc(C(=O)NNC(=S)NCCN2CCOCC2)c2ccccc2c1=O
InChIInChI=1S/C18H24N6O3S/c1-2-24-17(26)14-6-4-3-5-13(14)15(22-24)16(25)20-21-18(28)19-7-8-23-9-11-27-12-10-23/h3-6H,2,7-12H2,1H3,(H,20,25)(H2,19,21,28)
InChIKeyDGJQOXPRXQQYNH-UHFFFAOYSA-N
MW404.50 g/mol
LogP-0.14
Rot. Bonds5

About 1-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-3-(2-morpholin-4-ylethyl)thiourea

1-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 8746128) has the molecular formula C18H24N6O3S and a molecular weight of 404.50 g/mol. Its IUPAC name is 1-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID8746128
Molecular FormulaC18H24N6O3S
Molecular Weight404.50 g/mol
Exact Mass404.16
IUPAC Name1-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-3-(2-morpholin-4-ylethyl)thiourea
SMILESCCn1nc(C(=O)NNC(=S)NCCN2CCOCC2)c2ccccc2c1=O
InChIInChI=1S/C18H24N6O3S/c1-2-24-17(26)14-6-4-3-5-13(14)15(22-24)16(25)20-21-18(28)19-7-8-23-9-11-27-12-10-23/h3-6H,2,7-12H2,1H3,(H,20,25)(H2,19,21,28)
InChIKeyDGJQOXPRXQQYNH-UHFFFAOYSA-N
XLogP-0.14
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-butyl-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea
CID 8746089
1-(2-morpholin-4-ium-4-ylethyl)-3-[(4-oxo-3-propylphthalazine-1-carbonyl)amino]thiourea
CID 8747612
1-[(3-butyl-4-oxophthalazine-1-carbonyl)amino]-3-(3-methylsulfanylpropyl)thiourea
CID 8749401
1-butyl-3-[[3-(3-methylbutyl)-4-oxophthalazine-1-carbonyl]amino]thiourea
CID 8767000
3-(4-chlorophenyl)-N-(2-morpholin-4-ylethyl)-4-oxophthalazine-1-carboxamide
CID 44773550
3-(4-methoxyphenyl)-N-(2-morpholin-4-ylethyl)-4-oxophthalazine-1-carboxamide
CID 4053675
1-(2,3-dimethylphenyl)-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea
CID 7923440
1-[[3-(3-methylbutyl)-4-oxophthalazine-1-carbonyl]amino]-3-(3-methylsulfanylpropyl)thiourea
CID 8767024
3-ethyl-N'-(1-methylsulfonylpiperidine-2-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 16580980
1-(2-morpholin-4-ylethyl)-3-(2-morpholin-4-ylethylcarbamothioylamino)thiourea
CID 2974218
3-ethyl-4-oxo-N'-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]phthalazine-1-carbohydrazide
CID 35767282
N-[3-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-3-oxopropyl]furan-2-carboxamide
CID 4806035

Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-3-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-3-(2-morpholin-4-ylethyl)thiourea (CID 8746128) is 1-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-3-(2-morpholin-4-ylethyl)thiourea is CCn1nc(C(=O)NNC(=S)NCCN2CCOCC2)c2ccccc2c1=O.
What is the InChIKey of 1-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is DGJQOXPRXQQYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O3S/c1-2-24-17(26)14-6-4-3-5-13(14)15(22-24)16(25)20-21-18(28)19-7-8-23-9-11-27-12-10-23/h3-6H,2,7-12H2,1H3,(H,20,25)(H2,19,21,28).
What are the key properties of 1-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-3-(2-morpholin-4-ylethyl)thiourea?
1-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 404.50 g/mol, XLogP of -0.14, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 8746128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).