1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(4-phenylmethoxyphenyl)thiourea

C25H25N5O2S — CID 20818779

IUPAC1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(4-phenylmethoxyphenyl)thiourea
SMILESO=c1[nH]nc(NCCCNC(=S)Nc2ccc(OCc3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C25H25N5O2S/c31-24-22-10-5-4-9-21(22)23(29-30-24)26-15-6-16-27-25(33)28-19-11-13-20(14-12-19)32-17-18-7-2-1-3-8-18/h1-5,7-14H,6,15-17H2,(H,26,29)(H,30,31)(H2,27,28,33)
InChIKeyXIWVOUMLPQRTOH-UHFFFAOYSA-N
MW459.58 g/mol
LogP4.29
Rot. Bonds9

About 1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(4-phenylmethoxyphenyl)thiourea

1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(4-phenylmethoxyphenyl)thiourea (PubChem CID 20818779) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is 1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(4-phenylmethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(4-phenylmethoxyphenyl)thiourea
PubChem CID20818779
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC Name1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(4-phenylmethoxyphenyl)thiourea
SMILESO=c1[nH]nc(NCCCNC(=S)Nc2ccc(OCc3ccccc3)cc2)c2ccccc12
InChIInChI=1S/C25H25N5O2S/c31-24-22-10-5-4-9-21(22)23(29-30-24)26-15-6-16-27-25(33)28-19-11-13-20(14-12-19)32-17-18-7-2-1-3-8-18/h1-5,7-14H,6,15-17H2,(H,26,29)(H,30,31)(H2,27,28,33)
InChIKeyXIWVOUMLPQRTOH-UHFFFAOYSA-N
XLogP4.29
TPSA91.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(4-phenylmethoxyphenyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(dimethylamino)phenyl]-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea
CID 20818782
1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 20818762
1-phenyl-3-(4-phenylmethoxyphenyl)thiourea
CID 807898
4-oxo-N-[2-(4-phenylmethoxyphenyl)ethyl]-3H-phthalazine-1-carboxamide
CID 60517905
1-phenyl-3-[(4-phenylmethoxyphenyl)methyl]thiourea
CID 168880124
1-[(4-fluorophenyl)methyl]-3-(4-phenylmethoxyphenyl)thiourea
CID 2210967
N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiophene-2-carboxamide
CID 20819526
2-[4-(3-methoxyphenyl)phenyl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]acetamide
CID 20818829
1-(2-methylprop-2-enyl)-3-(4-phenylmethoxyphenyl)thiourea
CID 8619418
5-oxo-N-(4-phenylmethoxyphenyl)-1,4-dihydro-1,2,4-triazole-3-carboxamide
CID 136832138
4-[3-[2-[3,4-bis(phenylmethoxy)phenyl]-4-oxo-2,3-dihydropyridin-1-yl]propylamino]-2H-phthalazin-1-one
CID 20819099
N-(3-anilinopropyl)-4-phenylmethoxybenzamide
CID 56586584

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(4-phenylmethoxyphenyl)thiourea?
The IUPAC name of 1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(4-phenylmethoxyphenyl)thiourea (CID 20818779) is 1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(4-phenylmethoxyphenyl)thiourea.
What is the SMILES notation for 1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(4-phenylmethoxyphenyl)thiourea?
The canonical SMILES for 1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(4-phenylmethoxyphenyl)thiourea is O=c1[nH]nc(NCCCNC(=S)Nc2ccc(OCc3ccccc3)cc2)c2ccccc12.
What is the InChIKey of 1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(4-phenylmethoxyphenyl)thiourea?
The InChIKey is XIWVOUMLPQRTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c31-24-22-10-5-4-9-21(22)23(29-30-24)26-15-6-16-27-25(33)28-19-11-13-20(14-12-19)32-17-18-7-2-1-3-8-18/h1-5,7-14H,6,15-17H2,(H,26,29)(H,30,31)(H2,27,28,33).
What are the key properties of 1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(4-phenylmethoxyphenyl)thiourea?
1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(4-phenylmethoxyphenyl)thiourea has a molecular weight of 459.58 g/mol, XLogP of 4.29, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(4-phenylmethoxyphenyl)thiourea is sourced from PubChem (CID 20818779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).