1-(2-morpholin-4-ylethyl)-3-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]thiourea;hydrochloride

C21H24ClN5O2S — CID 23449447

IUPAC1-(2-morpholin-4-ylethyl)-3-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]thiourea;hydrochloride
SMILESCl.O=c1[nH]nc(-c2cccc(NC(=S)NCCN3CCOCC3)c2)c2ccccc12
InChIInChI=1S/C21H23N5O2S.ClH/c27-20-18-7-2-1-6-17(18)19(24-25-20)15-4-3-5-16(14-15)23-21(29)22-8-9-26-10-12-28-13-11-26;/h1-7,14H,8-13H2,(H,25,27)(H2,22,23,29);1H
InChIKeyGEJHPUPKDDJJDK-UHFFFAOYSA-N
MW445.98 g/mol
LogP2.63
Rot. Bonds5

About 1-(2-morpholin-4-ylethyl)-3-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]thiourea;hydrochloride

1-(2-morpholin-4-ylethyl)-3-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]thiourea;hydrochloride (PubChem CID 23449447) has the molecular formula C21H24ClN5O2S and a molecular weight of 445.98 g/mol. Its IUPAC name is 1-(2-morpholin-4-ylethyl)-3-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]thiourea;hydrochloride.

Molecular Properties

Compound Name1-(2-morpholin-4-ylethyl)-3-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]thiourea;hydrochloride
PubChem CID23449447
Molecular FormulaC21H24ClN5O2S
Molecular Weight445.98 g/mol
Exact Mass445.13
IUPAC Name1-(2-morpholin-4-ylethyl)-3-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]thiourea;hydrochloride
SMILESCl.O=c1[nH]nc(-c2cccc(NC(=S)NCCN3CCOCC3)c2)c2ccccc12
InChIInChI=1S/C21H23N5O2S.ClH/c27-20-18-7-2-1-6-17(18)19(24-25-20)15-4-3-5-16(14-15)23-21(29)22-8-9-26-10-12-28-13-11-26;/h1-7,14H,8-13H2,(H,25,27)(H2,22,23,29);1H
InChIKeyGEJHPUPKDDJJDK-UHFFFAOYSA-N
XLogP2.63
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.98
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(2-morpholin-4-ylethylsulfanyl)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide
CID 23449429
1-(3-aminopropyl)-3-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]thiourea
CID 23449507
3-morpholin-4-yl-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]propanamide
CID 66965535
1-(2-morpholin-4-ylethyl)-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiourea
CID 4842203
N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-thiomorpholin-4-ylpentanamide
CID 23449742
4-[4-(2-morpholin-4-ylethylamino)-3-nitrophenyl]-2H-phthalazin-1-one
CID 3530220
N-[2-chloro-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-5-morpholin-4-ylpentanamide;hydrochloride
CID 23449463
1-(2-morpholin-4-ylethyl)-3-naphthalen-1-ylthiourea
CID 2907680
1-(2-morpholin-4-ylethyl)-3-pyridin-3-ylthiourea
CID 18286603
1-(3-anilinophenyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 8679916
N-[2-methyl-5-(4-oxo-3H-phthalazin-1-yl)phenyl]-4-morpholin-4-ylbutane-1-sulfonamide
CID 23449520
1-(3-morpholin-4-ylpropyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea
CID 8615388

Frequently Asked Questions

What is the IUPAC name of 1-(2-morpholin-4-ylethyl)-3-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]thiourea;hydrochloride?
The IUPAC name of 1-(2-morpholin-4-ylethyl)-3-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]thiourea;hydrochloride (CID 23449447) is 1-(2-morpholin-4-ylethyl)-3-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]thiourea;hydrochloride.
What is the SMILES notation for 1-(2-morpholin-4-ylethyl)-3-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]thiourea;hydrochloride?
The canonical SMILES for 1-(2-morpholin-4-ylethyl)-3-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]thiourea;hydrochloride is Cl.O=c1[nH]nc(-c2cccc(NC(=S)NCCN3CCOCC3)c2)c2ccccc12.
What is the InChIKey of 1-(2-morpholin-4-ylethyl)-3-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]thiourea;hydrochloride?
The InChIKey is GEJHPUPKDDJJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2S.ClH/c27-20-18-7-2-1-6-17(18)19(24-25-20)15-4-3-5-16(14-15)23-21(29)22-8-9-26-10-12-28-13-11-26;/h1-7,14H,8-13H2,(H,25,27)(H2,22,23,29);1H.
What are the key properties of 1-(2-morpholin-4-ylethyl)-3-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]thiourea;hydrochloride?
1-(2-morpholin-4-ylethyl)-3-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]thiourea;hydrochloride has a molecular weight of 445.98 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-ylethyl)-3-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]thiourea;hydrochloride is sourced from PubChem (CID 23449447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).