1-(3-aminopropyl)-3-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]thiourea

C18H19N5OS — CID 23449507

IUPAC1-(3-aminopropyl)-3-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]thiourea
SMILESNCCCNC(=S)Nc1cccc(-c2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C18H19N5OS/c19-9-4-10-20-18(25)21-13-6-3-5-12(11-13)16-14-7-1-2-8-15(14)17(24)23-22-16/h1-3,5-8,11H,4,9-10,19H2,(H,23,24)(H2,20,21,25)
InChIKeyDPXHHLDZPLOVBZ-UHFFFAOYSA-N
MW353.45 g/mol
LogP2.23
Rot. Bonds5

About 1-(3-aminopropyl)-3-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]thiourea

1-(3-aminopropyl)-3-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]thiourea (PubChem CID 23449507) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is 1-(3-aminopropyl)-3-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-(3-aminopropyl)-3-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]thiourea
PubChem CID23449507
Molecular FormulaC18H19N5OS
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC Name1-(3-aminopropyl)-3-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]thiourea
SMILESNCCCNC(=S)Nc1cccc(-c2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C18H19N5OS/c19-9-4-10-20-18(25)21-13-6-3-5-12(11-13)16-14-7-1-2-8-15(14)17(24)23-22-16/h1-3,5-8,11H,4,9-10,19H2,(H,23,24)(H2,20,21,25)
InChIKeyDPXHHLDZPLOVBZ-UHFFFAOYSA-N
XLogP2.23
TPSA95.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 52.23
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

7-amino-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]heptanamide
CID 23449614
1-(2-morpholin-4-ylethyl)-3-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]thiourea;hydrochloride
CID 23449447
2-amino-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]acetamide;2,2,2-trifluoroacetic acid
CID 23449590
1-[3-[(4-oxo-3H-phthalazin-1-yl)amino]propyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 20818762
4-(dimethylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butanamide
CID 23449483
4-cyano-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]butanamide
CID 23449518
5-(tert-butylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide;hydrochloride
CID 23449435
tert-butyl N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]carbamate
CID 157040003
N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]-2-propoxyacetamide
CID 142008536
1-oxo-4-[3-(sulfamoylamino)phenyl]-2H-phthalazine;hydrochloride
CID 157040157
5-(furan-2-ylmethylamino)-N-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]pentanamide
CID 23449499
1-[3-(1-fluoroethyl)phenyl]-3-[3-[methyl-(4-oxo-3H-phthalazin-1-yl)amino]propyl]thiourea
CID 142215041

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopropyl)-3-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]thiourea?
The IUPAC name of 1-(3-aminopropyl)-3-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]thiourea (CID 23449507) is 1-(3-aminopropyl)-3-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]thiourea.
What is the SMILES notation for 1-(3-aminopropyl)-3-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]thiourea?
The canonical SMILES for 1-(3-aminopropyl)-3-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]thiourea is NCCCNC(=S)Nc1cccc(-c2n[nH]c(=O)c3ccccc23)c1.
What is the InChIKey of 1-(3-aminopropyl)-3-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]thiourea?
The InChIKey is DPXHHLDZPLOVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS/c19-9-4-10-20-18(25)21-13-6-3-5-12(11-13)16-14-7-1-2-8-15(14)17(24)23-22-16/h1-3,5-8,11H,4,9-10,19H2,(H,23,24)(H2,20,21,25).
What are the key properties of 1-(3-aminopropyl)-3-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]thiourea?
1-(3-aminopropyl)-3-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]thiourea has a molecular weight of 353.45 g/mol, XLogP of 2.23, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropyl)-3-[3-(4-oxo-3H-phthalazin-1-yl)phenyl]thiourea is sourced from PubChem (CID 23449507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).