1-ethyl-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]thiourea

C19H22N6OS — CID 153499684

IUPAC1-ethyl-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]thiourea
SMILESCCNC(=S)Nc1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1
InChIInChI=1S/C19H22N6OS/c1-2-20-19(27)21-15-7-5-14(6-8-15)17-22-18(24-10-12-26-13-11-24)16-4-3-9-25(16)23-17/h3-9H,2,10-13H2,1H3,(H2,20,21,27)
InChIKeyLRTKMZBOTSZCMH-UHFFFAOYSA-N
MW382.49 g/mol
LogP2.54
Rot. Bonds4

About 1-ethyl-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]thiourea

1-ethyl-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]thiourea (PubChem CID 153499684) has the molecular formula C19H22N6OS and a molecular weight of 382.49 g/mol. Its IUPAC name is 1-ethyl-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]thiourea
PubChem CID153499684
Molecular FormulaC19H22N6OS
Molecular Weight382.49 g/mol
Exact Mass382.16
IUPAC Name1-ethyl-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]thiourea
SMILESCCNC(=S)Nc1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1
InChIInChI=1S/C19H22N6OS/c1-2-20-19(27)21-15-7-5-14(6-8-15)17-22-18(24-10-12-26-13-11-24)16-4-3-9-25(16)23-17/h3-9H,2,10-13H2,1H3,(H2,20,21,27)
InChIKeyLRTKMZBOTSZCMH-UHFFFAOYSA-N
XLogP2.54
TPSA66.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]acetamide
CID 158992814
1-[(2S)-1-hydroxypropan-2-yl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea
CID 145420462
1-(2-cyanoethyl)-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea
CID 145420362
1-[4-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-3-(2-hydroxyethyl)thiourea
CID 146670466
methane;(3-methyloxetan-3-yl)methanamine;1-[(3-methyloxetan-3-yl)methyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline
CID 159837161
1-N'-[4-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]-1-N-ethylethene-1,1-diamine
CID 145420434
2-isocyano-1-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-3-ylguanidine
CID 153499686
1-(hydroxymethylamino)propan-2-ol;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline
CID 145420371
1-[4-[3-(dimethylaminosulfanyl)imidazolidine-1-carbonyl]phenyl]-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea
CID 166969861
cyclopropanamine;1-cyclopropyl-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]urea;methane;4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)aniline
CID 158655458
1-cyano-2-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]-3-pyridin-3-ylguanidine
CID 146670460
1-(2-hydroxyethyl)-3-[4-[4-[(3R)-3-methylmorpholin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea
CID 145420428

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]thiourea?
The IUPAC name of 1-ethyl-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]thiourea (CID 153499684) is 1-ethyl-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]thiourea.
What is the SMILES notation for 1-ethyl-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]thiourea?
The canonical SMILES for 1-ethyl-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]thiourea is CCNC(=S)Nc1ccc(-c2nc(N3CCOCC3)c3cccn3n2)cc1.
What is the InChIKey of 1-ethyl-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]thiourea?
The InChIKey is LRTKMZBOTSZCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6OS/c1-2-20-19(27)21-15-7-5-14(6-8-15)17-22-18(24-10-12-26-13-11-24)16-4-3-9-25(16)23-17/h3-9H,2,10-13H2,1H3,(H2,20,21,27).
What are the key properties of 1-ethyl-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]thiourea?
1-ethyl-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]thiourea has a molecular weight of 382.49 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl]thiourea is sourced from PubChem (CID 153499684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).