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

C19H27N5O2S2 — CID 8767024

IUPAC1-[[3-(3-methylbutyl)-4-oxophthalazine-1-carbonyl]amino]-3-(3-methylsulfanylpropyl)thiourea
SMILESCSCCCNC(=S)NNC(=O)c1nn(CCC(C)C)c(=O)c2ccccc12
InChIInChI=1S/C19H27N5O2S2/c1-13(2)9-11-24-18(26)15-8-5-4-7-14(15)16(23-24)17(25)21-22-19(27)20-10-6-12-28-3/h4-5,7-8,13H,6,9-12H2,1-3H3,(H,21,25)(H2,20,22,27)
InChIKeyUOWMZRCFPZNKFR-UHFFFAOYSA-N
MW421.59 g/mol
LogP2.30
Rot. Bonds8

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

1-[[3-(3-methylbutyl)-4-oxophthalazine-1-carbonyl]amino]-3-(3-methylsulfanylpropyl)thiourea (PubChem CID 8767024) has the molecular formula C19H27N5O2S2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 1-[[3-(3-methylbutyl)-4-oxophthalazine-1-carbonyl]amino]-3-(3-methylsulfanylpropyl)thiourea.

Molecular Properties

Compound Name1-[[3-(3-methylbutyl)-4-oxophthalazine-1-carbonyl]amino]-3-(3-methylsulfanylpropyl)thiourea
PubChem CID8767024
Molecular FormulaC19H27N5O2S2
Molecular Weight421.59 g/mol
Exact Mass421.16
IUPAC Name1-[[3-(3-methylbutyl)-4-oxophthalazine-1-carbonyl]amino]-3-(3-methylsulfanylpropyl)thiourea
SMILESCSCCCNC(=S)NNC(=O)c1nn(CCC(C)C)c(=O)c2ccccc12
InChIInChI=1S/C19H27N5O2S2/c1-13(2)9-11-24-18(26)15-8-5-4-7-14(15)16(23-24)17(25)21-22-19(27)20-10-6-12-28-3/h4-5,7-8,13H,6,9-12H2,1-3H3,(H,21,25)(H2,20,22,27)
InChIKeyUOWMZRCFPZNKFR-UHFFFAOYSA-N
XLogP2.30
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-butyl-3-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]thiourea
CID 8746089
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
1-(2-morpholin-4-ium-4-ylethyl)-3-[(4-oxo-3-propylphthalazine-1-carbonyl)amino]thiourea
CID 8747612
dimethyl-[2-[[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]carbamothioylamino]ethyl]azanium
CID 8747223
1-[(2S)-2-methylheptyl]-3-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]thiourea
CID 9327964
N'-(2-butylsulfanylpropanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 55923112
N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
1-[(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)amino]-3-prop-2-enylthiourea
CID 8747100
N'-(1-methylindole-3-carbonyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carbohydrazide
CID 55408908

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-methylbutyl)-4-oxophthalazine-1-carbonyl]amino]-3-(3-methylsulfanylpropyl)thiourea?
The IUPAC name of 1-[[3-(3-methylbutyl)-4-oxophthalazine-1-carbonyl]amino]-3-(3-methylsulfanylpropyl)thiourea (CID 8767024) is 1-[[3-(3-methylbutyl)-4-oxophthalazine-1-carbonyl]amino]-3-(3-methylsulfanylpropyl)thiourea.
What is the SMILES notation for 1-[[3-(3-methylbutyl)-4-oxophthalazine-1-carbonyl]amino]-3-(3-methylsulfanylpropyl)thiourea?
The canonical SMILES for 1-[[3-(3-methylbutyl)-4-oxophthalazine-1-carbonyl]amino]-3-(3-methylsulfanylpropyl)thiourea is CSCCCNC(=S)NNC(=O)c1nn(CCC(C)C)c(=O)c2ccccc12.
What is the InChIKey of 1-[[3-(3-methylbutyl)-4-oxophthalazine-1-carbonyl]amino]-3-(3-methylsulfanylpropyl)thiourea?
The InChIKey is UOWMZRCFPZNKFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S2/c1-13(2)9-11-24-18(26)15-8-5-4-7-14(15)16(23-24)17(25)21-22-19(27)20-10-6-12-28-3/h4-5,7-8,13H,6,9-12H2,1-3H3,(H,21,25)(H2,20,22,27).
What are the key properties of 1-[[3-(3-methylbutyl)-4-oxophthalazine-1-carbonyl]amino]-3-(3-methylsulfanylpropyl)thiourea?
1-[[3-(3-methylbutyl)-4-oxophthalazine-1-carbonyl]amino]-3-(3-methylsulfanylpropyl)thiourea has a molecular weight of 421.59 g/mol, XLogP of 2.30, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-methylbutyl)-4-oxophthalazine-1-carbonyl]amino]-3-(3-methylsulfanylpropyl)thiourea is sourced from PubChem (CID 8767024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).