1-(2-morpholin-4-ium-4-ylethyl)-3-[(4-oxo-3-propylphthalazine-1-carbonyl)amino]thiourea

C19H27N6O3S+ — CID 8747612

IUPAC1-(2-morpholin-4-ium-4-ylethyl)-3-[(4-oxo-3-propylphthalazine-1-carbonyl)amino]thiourea
SMILESCCCn1nc(C(=O)NNC(=S)NCC[NH+]2CCOCC2)c2ccccc2c1=O
InChIInChI=1S/C19H26N6O3S/c1-2-8-25-18(27)15-6-4-3-5-14(15)16(23-25)17(26)21-22-19(29)20-7-9-24-10-12-28-13-11-24/h3-6H,2,7-13H2,1H3,(H,21,26)(H2,20,22,29)/p+1
InChIKeyRIKFTKSFCHVDOW-UHFFFAOYSA-O
MW419.53 g/mol
LogP-1.17
Rot. Bonds6

About 1-(2-morpholin-4-ium-4-ylethyl)-3-[(4-oxo-3-propylphthalazine-1-carbonyl)amino]thiourea

1-(2-morpholin-4-ium-4-ylethyl)-3-[(4-oxo-3-propylphthalazine-1-carbonyl)amino]thiourea (PubChem CID 8747612) has the molecular formula C19H27N6O3S+ and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-(2-morpholin-4-ium-4-ylethyl)-3-[(4-oxo-3-propylphthalazine-1-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(2-morpholin-4-ium-4-ylethyl)-3-[(4-oxo-3-propylphthalazine-1-carbonyl)amino]thiourea
PubChem CID8747612
Molecular FormulaC19H27N6O3S+
Molecular Weight419.53 g/mol
Exact Mass419.19
IUPAC Name1-(2-morpholin-4-ium-4-ylethyl)-3-[(4-oxo-3-propylphthalazine-1-carbonyl)amino]thiourea
SMILESCCCn1nc(C(=O)NNC(=S)NCC[NH+]2CCOCC2)c2ccccc2c1=O
InChIInChI=1S/C19H26N6O3S/c1-2-8-25-18(27)15-6-4-3-5-14(15)16(23-25)17(26)21-22-19(29)20-7-9-24-10-12-28-13-11-24/h3-6H,2,7-13H2,1H3,(H,21,26)(H2,20,22,29)/p+1
InChIKeyRIKFTKSFCHVDOW-UHFFFAOYSA-O
XLogP-1.17
TPSA101.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 5-1.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

3-butyl-N-(2-morpholin-4-ium-4-ylethyl)-4-oxophthalazine-1-carboxamide
CID 9120294
1-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-3-(2-morpholin-4-ylethyl)thiourea
CID 8746128
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-butyl-3-[[3-(3-methylbutyl)-4-oxophthalazine-1-carbonyl]amino]thiourea
CID 8767000
N-(2-hydroxyethyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 2110499
1-[[3-(3-methylbutyl)-4-oxophthalazine-1-carbonyl]amino]-3-(3-methylsulfanylpropyl)thiourea
CID 8767024
3-(2-methoxyphenyl)-N-(2-morpholin-4-ium-4-ylethyl)-4-oxophthalazine-1-carboxamide
CID 3712402
N'-(1-benzofuran-2-carbonyl)-4-oxo-3-propylphthalazine-1-carbohydrazide
CID 8839224
1-benzyl-3-[2-oxo-2-[2-(4-oxo-3-propylphthalazine-1-carbonyl)hydrazinyl]ethyl]urea
CID 27552401
5-cyclopropyl-N'-(4-oxo-3-propylphthalazine-1-carbonyl)-1,2-oxazole-3-carbohydrazide
CID 32658761
1-[(3-hydroxynaphthalene-2-carbonyl)amino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8669415

Frequently Asked Questions

What is the IUPAC name of 1-(2-morpholin-4-ium-4-ylethyl)-3-[(4-oxo-3-propylphthalazine-1-carbonyl)amino]thiourea?
The IUPAC name of 1-(2-morpholin-4-ium-4-ylethyl)-3-[(4-oxo-3-propylphthalazine-1-carbonyl)amino]thiourea (CID 8747612) is 1-(2-morpholin-4-ium-4-ylethyl)-3-[(4-oxo-3-propylphthalazine-1-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(2-morpholin-4-ium-4-ylethyl)-3-[(4-oxo-3-propylphthalazine-1-carbonyl)amino]thiourea?
The canonical SMILES for 1-(2-morpholin-4-ium-4-ylethyl)-3-[(4-oxo-3-propylphthalazine-1-carbonyl)amino]thiourea is CCCn1nc(C(=O)NNC(=S)NCC[NH+]2CCOCC2)c2ccccc2c1=O.
What is the InChIKey of 1-(2-morpholin-4-ium-4-ylethyl)-3-[(4-oxo-3-propylphthalazine-1-carbonyl)amino]thiourea?
The InChIKey is RIKFTKSFCHVDOW-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H26N6O3S/c1-2-8-25-18(27)15-6-4-3-5-14(15)16(23-25)17(26)21-22-19(29)20-7-9-24-10-12-28-13-11-24/h3-6H,2,7-13H2,1H3,(H,21,26)(H2,20,22,29)/p+1.
What are the key properties of 1-(2-morpholin-4-ium-4-ylethyl)-3-[(4-oxo-3-propylphthalazine-1-carbonyl)amino]thiourea?
1-(2-morpholin-4-ium-4-ylethyl)-3-[(4-oxo-3-propylphthalazine-1-carbonyl)amino]thiourea has a molecular weight of 419.53 g/mol, XLogP of -1.17, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-ium-4-ylethyl)-3-[(4-oxo-3-propylphthalazine-1-carbonyl)amino]thiourea is sourced from PubChem (CID 8747612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).