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

C19H18F3N5OS — CID 20818762

IUPAC1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESO=c1[nH]nc(NCCCNC(=S)Nc2cccc(C(F)(F)F)c2)c2ccccc12
InChIInChI=1S/C19H18F3N5OS/c20-19(21,22)12-5-3-6-13(11-12)25-18(29)24-10-4-9-23-16-14-7-1-2-8-15(14)17(28)27-26-16/h1-3,5-8,11H,4,9-10H2,(H,23,26)(H,27,28)(H2,24,25,29)
InChIKeyJGUZAFXBOZCRED-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.73
Rot. Bonds6

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

1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 20818762) has the molecular formula C19H18F3N5OS and a molecular weight of 421.45 g/mol. Its IUPAC name is 1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID20818762
Molecular FormulaC19H18F3N5OS
Molecular Weight421.45 g/mol
Exact Mass421.12
IUPAC Name1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
SMILESO=c1[nH]nc(NCCCNC(=S)Nc2cccc(C(F)(F)F)c2)c2ccccc12
InChIInChI=1S/C19H18F3N5OS/c20-19(21,22)12-5-3-6-13(11-12)25-18(29)24-10-4-9-23-16-14-7-1-2-8-15(14)17(28)27-26-16/h1-3,5-8,11H,4,9-10H2,(H,23,26)(H,27,28)(H2,24,25,29)
InChIKeyJGUZAFXBOZCRED-UHFFFAOYSA-N
XLogP3.73
TPSA81.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[2,2-dimethyl-3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 20818736
1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethylsulfanyl)phenyl]urea
CID 20818764
1-[4-(dimethylamino)phenyl]-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea
CID 20818782
1-[4-[(4-oxo-3H-phthalazin-1-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 162514679
1-(2-methoxy-5-methylphenyl)-3-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea
CID 20818750
1-(3-aminopropyl)-3-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]thiourea
CID 23449507
4-oxo-N-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-3H-phthalazine-1-carboxamide
CID 166193163
1-[3-(4-chlorophenyl)propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 100672636
1-(pyridin-4-ylmethyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2807300
1,3-bis[3-(trifluoromethyl)phenyl]thiourea
CID 2803092
1-[3-(1-fluoroethyl)phenyl]-3-[3-[methyl-(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea
CID 142215041
phenyl N-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]carbamate
CID 20819597

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethyl)phenyl]thiourea (CID 20818762) is 1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethyl)phenyl]thiourea is O=c1[nH]nc(NCCCNC(=S)Nc2cccc(C(F)(F)F)c2)c2ccccc12.
What is the InChIKey of 1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is JGUZAFXBOZCRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5OS/c20-19(21,22)12-5-3-6-13(11-12)25-18(29)24-10-4-9-23-16-14-7-1-2-8-15(14)17(28)27-26-16/h1-3,5-8,11H,4,9-10H2,(H,23,26)(H,27,28)(H2,24,25,29).
What are the key properties of 1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethyl)phenyl]thiourea?
1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 421.45 g/mol, XLogP of 3.73, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 20818762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).