1-(2-morpholin-4-ium-4-ylethyl)-3-(phthalazin-1-ylamino)thiourea

C15H21N6OS+ — CID 2396010

IUPAC1-(2-morpholin-4-ium-4-ylethyl)-3-(phthalazin-1-ylamino)thiourea
SMILESS=C(NCC[NH+]1CCOCC1)NNc1nncc2ccccc12
InChIInChI=1S/C15H20N6OS/c23-15(16-5-6-21-7-9-22-10-8-21)20-19-14-13-4-2-1-3-12(13)11-17-18-14/h1-4,11H,5-10H2,(H,18,19)(H2,16,20,23)/p+1
InChIKeyNIWLBNNDCOMGCT-UHFFFAOYSA-O
MW333.44 g/mol
LogP-0.66
Rot. Bonds5

About 1-(2-morpholin-4-ium-4-ylethyl)-3-(phthalazin-1-ylamino)thiourea

1-(2-morpholin-4-ium-4-ylethyl)-3-(phthalazin-1-ylamino)thiourea (PubChem CID 2396010) has the molecular formula C15H21N6OS+ and a molecular weight of 333.44 g/mol. Its IUPAC name is 1-(2-morpholin-4-ium-4-ylethyl)-3-(phthalazin-1-ylamino)thiourea.

Molecular Properties

Compound Name1-(2-morpholin-4-ium-4-ylethyl)-3-(phthalazin-1-ylamino)thiourea
PubChem CID2396010
Molecular FormulaC15H21N6OS+
Molecular Weight333.44 g/mol
Exact Mass333.15
IUPAC Name1-(2-morpholin-4-ium-4-ylethyl)-3-(phthalazin-1-ylamino)thiourea
SMILESS=C(NCC[NH+]1CCOCC1)NNc1nncc2ccccc12
InChIInChI=1S/C15H20N6OS/c23-15(16-5-6-21-7-9-22-10-8-21)20-19-14-13-4-2-1-3-12(13)11-17-18-14/h1-4,11H,5-10H2,(H,18,19)(H2,16,20,23)/p+1
InChIKeyNIWLBNNDCOMGCT-UHFFFAOYSA-O
XLogP-0.66
TPSA75.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-(1-phthalazinyl)hydrazinecarbothioamide
CID 2972954
Hydrazinecarbothioamide, N-ethyl-2-(1-phthalazinyl)-
CID 6408948
N-Butyl-2-(phthalazin-1-yl)hydrazine-1-carbothioamide
CID 12341776
2-morpholin-4-yl-N'-phthalazin-1-ylacetohydrazide
CID 60144413
3-morpholin-4-yl-N'-phthalazin-1-ylpropanehydrazide
CID 60144548
1-(2-Morpholin-4-ylethyl)-3-(phthalazin-1-ylamino)thiourea
CID 2396011
2-(phthalazin-1-yl)-N-(prop-2-en-1-yl)hydrazinecarbothioamide
CID 5293699
(4-Phthalazin-1-ylmorpholin-2-yl)hydrazine
CID 70583949
4-((4-Hydrazinylphthalazin-1-yl)methyl)morpholine
CID 194370
Hydrazinecarbothioamide, N-(phenylmethyl)-2-(1-phthalazinyl)-
CID 6408944
N-(3-morpholin-4-ium-4-ylpropyl)phthalazin-1-amine
CID 8933089
N-(3-morpholin-4-ylpropyl)phthalazin-1-amine
CID 8933090

Frequently Asked Questions

What is the IUPAC name of 1-(2-morpholin-4-ium-4-ylethyl)-3-(phthalazin-1-ylamino)thiourea?
The IUPAC name of 1-(2-morpholin-4-ium-4-ylethyl)-3-(phthalazin-1-ylamino)thiourea (CID 2396010) is 1-(2-morpholin-4-ium-4-ylethyl)-3-(phthalazin-1-ylamino)thiourea.
What is the SMILES notation for 1-(2-morpholin-4-ium-4-ylethyl)-3-(phthalazin-1-ylamino)thiourea?
The canonical SMILES for 1-(2-morpholin-4-ium-4-ylethyl)-3-(phthalazin-1-ylamino)thiourea is S=C(NCC[NH+]1CCOCC1)NNc1nncc2ccccc12.
What is the InChIKey of 1-(2-morpholin-4-ium-4-ylethyl)-3-(phthalazin-1-ylamino)thiourea?
The InChIKey is NIWLBNNDCOMGCT-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20N6OS/c23-15(16-5-6-21-7-9-22-10-8-21)20-19-14-13-4-2-1-3-12(13)11-17-18-14/h1-4,11H,5-10H2,(H,18,19)(H2,16,20,23)/p+1.
What are the key properties of 1-(2-morpholin-4-ium-4-ylethyl)-3-(phthalazin-1-ylamino)thiourea?
1-(2-morpholin-4-ium-4-ylethyl)-3-(phthalazin-1-ylamino)thiourea has a molecular weight of 333.44 g/mol, XLogP of -0.66, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-ium-4-ylethyl)-3-(phthalazin-1-ylamino)thiourea is sourced from PubChem (CID 2396010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).