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

C19H27N5O2S — CID 8767000

IUPAC1-butyl-3-[[3-(3-methylbutyl)-4-oxophthalazine-1-carbonyl]amino]thiourea
SMILESCCCCNC(=S)NNC(=O)c1nn(CCC(C)C)c(=O)c2ccccc12
InChIInChI=1S/C19H27N5O2S/c1-4-5-11-20-19(27)22-21-17(25)16-14-8-6-7-9-15(14)18(26)24(23-16)12-10-13(2)3/h6-9,13H,4-5,10-12H2,1-3H3,(H,21,25)(H2,20,22,27)
InChIKeyCMSAYPJNPCVYSW-UHFFFAOYSA-N
MW389.53 g/mol
LogP2.35
Rot. Bonds7

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

1-butyl-3-[[3-(3-methylbutyl)-4-oxophthalazine-1-carbonyl]amino]thiourea (PubChem CID 8767000) has the molecular formula C19H27N5O2S and a molecular weight of 389.53 g/mol. Its IUPAC name is 1-butyl-3-[[3-(3-methylbutyl)-4-oxophthalazine-1-carbonyl]amino]thiourea.

Molecular Properties

Compound Name1-butyl-3-[[3-(3-methylbutyl)-4-oxophthalazine-1-carbonyl]amino]thiourea
PubChem CID8767000
Molecular FormulaC19H27N5O2S
Molecular Weight389.53 g/mol
Exact Mass389.19
IUPAC Name1-butyl-3-[[3-(3-methylbutyl)-4-oxophthalazine-1-carbonyl]amino]thiourea
SMILESCCCCNC(=S)NNC(=O)c1nn(CCC(C)C)c(=O)c2ccccc12
InChIInChI=1S/C19H27N5O2S/c1-4-5-11-20-19(27)22-21-17(25)16-14-8-6-7-9-15(14)18(26)24(23-16)12-10-13(2)3/h6-9,13H,4-5,10-12H2,1-3H3,(H,21,25)(H2,20,22,27)
InChIKeyCMSAYPJNPCVYSW-UHFFFAOYSA-N
XLogP2.35
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.53
LogP ≤ 52.35
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-[[3-(3-methylbutyl)-4-oxophthalazine-1-carbonyl]amino]-3-(3-methylsulfanylpropyl)thiourea
CID 8767024
1-butyl-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea
CID 8746089
1-[(3-butyl-4-oxophthalazine-1-carbonyl)amino]-3-(3-methylsulfanylpropyl)thiourea
CID 8749401
1-[(2S)-2-methylheptyl]-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]thiourea
CID 9327964
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'-(2-butylsulfanylpropanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 55923112
N-(3-aminopropyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119404869
4-oxo-3-pentyl-N-[3-(1-phenylethoxy)propyl]phthalazine-1-carboxamide
CID 55483560
N-[(4-fluorophenyl)methyl]-3-(3-methylbutyl)-4-oxophthalazine-1-carboxamide
CID 4790762
1-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-3-(2-morpholin-4-ylethyl)thiourea
CID 8746128
3-butyl-4-oxo-N'-(pyridine-4-carbonyl)phthalazine-1-carbohydrazide
CID 7536105

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[[3-(3-methylbutyl)-4-oxophthalazine-1-carbonyl]amino]thiourea?
The IUPAC name of 1-butyl-3-[[3-(3-methylbutyl)-4-oxophthalazine-1-carbonyl]amino]thiourea (CID 8767000) is 1-butyl-3-[[3-(3-methylbutyl)-4-oxophthalazine-1-carbonyl]amino]thiourea.
What is the SMILES notation for 1-butyl-3-[[3-(3-methylbutyl)-4-oxophthalazine-1-carbonyl]amino]thiourea?
The canonical SMILES for 1-butyl-3-[[3-(3-methylbutyl)-4-oxophthalazine-1-carbonyl]amino]thiourea is CCCCNC(=S)NNC(=O)c1nn(CCC(C)C)c(=O)c2ccccc12.
What is the InChIKey of 1-butyl-3-[[3-(3-methylbutyl)-4-oxophthalazine-1-carbonyl]amino]thiourea?
The InChIKey is CMSAYPJNPCVYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S/c1-4-5-11-20-19(27)22-21-17(25)16-14-8-6-7-9-15(14)18(26)24(23-16)12-10-13(2)3/h6-9,13H,4-5,10-12H2,1-3H3,(H,21,25)(H2,20,22,27).
What are the key properties of 1-butyl-3-[[3-(3-methylbutyl)-4-oxophthalazine-1-carbonyl]amino]thiourea?
1-butyl-3-[[3-(3-methylbutyl)-4-oxophthalazine-1-carbonyl]amino]thiourea has a molecular weight of 389.53 g/mol, XLogP of 2.35, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[3-(3-methylbutyl)-4-oxophthalazine-1-carbonyl]amino]thiourea is sourced from PubChem (CID 8767000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).