1-butyl-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea

C16H21N5O2S — CID 8746089

IUPAC1-butyl-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea
SMILESCCCCNC(=S)NNC(=O)c1nn(CC)c(=O)c2ccccc12
InChIInChI=1S/C16H21N5O2S/c1-3-5-10-17-16(24)19-18-14(22)13-11-8-6-7-9-12(11)15(23)21(4-2)20-13/h6-9H,3-5,10H2,1-2H3,(H,18,22)(H2,17,19,24)
InChIKeyNDLQMUUVXPKZDG-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.33
Rot. Bonds5

About 1-butyl-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea

1-butyl-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea (PubChem CID 8746089) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 1-butyl-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-butyl-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea
PubChem CID8746089
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name1-butyl-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea
SMILESCCCCNC(=S)NNC(=O)c1nn(CC)c(=O)c2ccccc12
InChIInChI=1S/C16H21N5O2S/c1-3-5-10-17-16(24)19-18-14(22)13-11-8-6-7-9-12(11)15(23)21(4-2)20-13/h6-9H,3-5,10H2,1-2H3,(H,18,22)(H2,17,19,24)
InChIKeyNDLQMUUVXPKZDG-UHFFFAOYSA-N
XLogP1.33
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-methylbutyl)-4-oxophthalazine-1-carbonyl]amino]thiourea
CID 8767000
1-[(3-butyl-4-oxophthalazine-1-carbonyl)amino]-3-(3-methylsulfanylpropyl)thiourea
CID 8749401
1-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-3-(2-morpholin-4-ylethyl)thiourea
CID 8746128
1-[[3-(3-methylbutyl)-4-oxophthalazine-1-carbonyl]amino]-3-(3-methylsulfanylpropyl)thiourea
CID 8767024
1-(2,3-dimethylphenyl)-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea
CID 7923440
1-(3-chloro-4-methylphenyl)-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea
CID 8746174
1-(2-morpholin-4-ium-4-ylethyl)-3-[(4-oxo-3-propylphthalazine-1-carbonyl)amino]thiourea
CID 8747612
N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
N-[4-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-4-oxobutyl]furan-2-carboxamide
CID 27563932
N-(3-aminopropyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119404869
1-[(2S)-2-methylheptyl]-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]thiourea
CID 9327964
3-ethyl-N'-(5-methylthiophene-2-carbonyl)-4-oxophthalazine-1-carbohydrazide
CID 27563716

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea?
The IUPAC name of 1-butyl-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea (CID 8746089) is 1-butyl-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea.
What is the SMILES notation for 1-butyl-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea?
The canonical SMILES for 1-butyl-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea is CCCCNC(=S)NNC(=O)c1nn(CC)c(=O)c2ccccc12.
What is the InChIKey of 1-butyl-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea?
The InChIKey is NDLQMUUVXPKZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-3-5-10-17-16(24)19-18-14(22)13-11-8-6-7-9-12(11)15(23)21(4-2)20-13/h6-9H,3-5,10H2,1-2H3,(H,18,22)(H2,17,19,24).
What are the key properties of 1-butyl-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea?
1-butyl-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea has a molecular weight of 347.44 g/mol, XLogP of 1.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea is sourced from PubChem (CID 8746089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).