1-(2-methoxy-5-methylphenyl)-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea

C20H23N5O2S — CID 20818750

IUPAC1-(2-methoxy-5-methylphenyl)-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea
SMILESCOc1ccc(C)cc1NC(=S)NCCCNc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C20H23N5O2S/c1-13-8-9-17(27-2)16(12-13)23-20(28)22-11-5-10-21-18-14-6-3-4-7-15(14)19(26)25-24-18/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,21,24)(H,25,26)(H2,22,23,28)
InChIKeyZKXSLMKEGFGQIU-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.03
Rot. Bonds7

About 1-(2-methoxy-5-methylphenyl)-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea

1-(2-methoxy-5-methylphenyl)-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea (PubChem CID 20818750) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 1-(2-methoxy-5-methylphenyl)-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea.

Molecular Properties

Compound Name1-(2-methoxy-5-methylphenyl)-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea
PubChem CID20818750
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name1-(2-methoxy-5-methylphenyl)-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea
SMILESCOc1ccc(C)cc1NC(=S)NCCCNc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C20H23N5O2S/c1-13-8-9-17(27-2)16(12-13)23-20(28)22-11-5-10-21-18-14-6-3-4-7-15(14)19(26)25-24-18/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,21,24)(H,25,26)(H2,22,23,28)
InChIKeyZKXSLMKEGFGQIU-UHFFFAOYSA-N
XLogP3.03
TPSA91.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.03
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'}

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Related Compounds

1-[(3-ethyl-4,5-dimethoxyphenyl)methyl]-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea
CID 20818776
1-(2-methoxy-5-methylphenyl)-3-(4-phenylbutyl)thiourea
CID 19650169
1-butyl-3-(2-methoxy-5-methylphenyl)thiourea
CID 8627468
1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-(4-phenylmethoxyphenyl)thiourea
CID 20818779
1-(2-methoxy-5-methylphenyl)-3-propylthiourea
CID 8627484
phenyl N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]carbamate
CID 20819597
2-[4-(3-methoxyphenyl)phenyl]-N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]acetamide
CID 20818829
1-[2-(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)ethyl]-3-(2-methoxy-5-methylphenyl)thiourea
CID 7136958
1-(2-methoxy-5-methylphenyl)-3-naphthalen-1-ylthiourea
CID 971903
1-(2-methoxy-5-methylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 3249557
4-(3-aminopropylamino)-2H-phthalazin-1-one;ethane
CID 142215324
1-(2-methoxy-5-methylphenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 19649928

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-methylphenyl)-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea?
The IUPAC name of 1-(2-methoxy-5-methylphenyl)-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea (CID 20818750) is 1-(2-methoxy-5-methylphenyl)-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea.
What is the SMILES notation for 1-(2-methoxy-5-methylphenyl)-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea?
The canonical SMILES for 1-(2-methoxy-5-methylphenyl)-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea is COc1ccc(C)cc1NC(=S)NCCCNc1n[nH]c(=O)c2ccccc12.
What is the InChIKey of 1-(2-methoxy-5-methylphenyl)-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea?
The InChIKey is ZKXSLMKEGFGQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-13-8-9-17(27-2)16(12-13)23-20(28)22-11-5-10-21-18-14-6-3-4-7-15(14)19(26)25-24-18/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,21,24)(H,25,26)(H2,22,23,28).
What are the key properties of 1-(2-methoxy-5-methylphenyl)-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea?
1-(2-methoxy-5-methylphenyl)-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea has a molecular weight of 397.50 g/mol, XLogP of 3.03, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-methylphenyl)-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea is sourced from PubChem (CID 20818750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).