1-(2,4-difluoroanilino)-3-(3-morpholin-4-ylpropyl)thiourea

C14H20F2N4OS — CID 8657952

IUPAC1-(2,4-difluoroanilino)-3-(3-morpholin-4-ylpropyl)thiourea
SMILESFc1ccc(NNC(=S)NCCCN2CCOCC2)c(F)c1
InChIInChI=1S/C14H20F2N4OS/c15-11-2-3-13(12(16)10-11)18-19-14(22)17-4-1-5-20-6-8-21-9-7-20/h2-3,10,18H,1,4-9H2,(H2,17,19,22)
InChIKeyFOQDKCGINXHQEN-UHFFFAOYSA-N
MW330.40 g/mol
LogP1.48
Rot. Bonds6

About 1-(2,4-difluoroanilino)-3-(3-morpholin-4-ylpropyl)thiourea

1-(2,4-difluoroanilino)-3-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 8657952) has the molecular formula C14H20F2N4OS and a molecular weight of 330.40 g/mol. Its IUPAC name is 1-(2,4-difluoroanilino)-3-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-(2,4-difluoroanilino)-3-(3-morpholin-4-ylpropyl)thiourea
PubChem CID8657952
Molecular FormulaC14H20F2N4OS
Molecular Weight330.40 g/mol
Exact Mass330.13
IUPAC Name1-(2,4-difluoroanilino)-3-(3-morpholin-4-ylpropyl)thiourea
SMILESFc1ccc(NNC(=S)NCCCN2CCOCC2)c(F)c1
InChIInChI=1S/C14H20F2N4OS/c15-11-2-3-13(12(16)10-11)18-19-14(22)17-4-1-5-20-6-8-21-9-7-20/h2-3,10,18H,1,4-9H2,(H2,17,19,22)
InChIKeyFOQDKCGINXHQEN-UHFFFAOYSA-N
XLogP1.48
TPSA48.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.40
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluoroanilino)-3-(3-morpholin-4-ylpropyl)thiourea
CID 8669181
1-(2,4-difluoroanilino)-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 8657931
1-[(4-fluorobenzoyl)amino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 8657307
5-fluoro-2-(3-morpholin-4-ylpropylamino)benzenecarbothioamide
CID 63674197
(E)-3-(2,4-difluorophenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 90264836
1-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 8826452
1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9411568
4-N-(2,4-difluorophenyl)-1-N-(2-morpholin-4-ylethyl)benzene-1,4-dicarboxamide
CID 109045931
1-[(3-hydroxybenzoyl)amino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 8766893
1-[(1S)-1-(2,4-difluorophenyl)ethyl]-3-(3-morpholin-4-ylpropyl)urea
CID 99638302
1-[2-(4-chlorophenyl)ethyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 8669391
4-fluoro-2-methyl-N-(3-morpholin-4-ylpropyl)benzamide
CID 115745095

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluoroanilino)-3-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-(2,4-difluoroanilino)-3-(3-morpholin-4-ylpropyl)thiourea (CID 8657952) is 1-(2,4-difluoroanilino)-3-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-(2,4-difluoroanilino)-3-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-(2,4-difluoroanilino)-3-(3-morpholin-4-ylpropyl)thiourea is Fc1ccc(NNC(=S)NCCCN2CCOCC2)c(F)c1.
What is the InChIKey of 1-(2,4-difluoroanilino)-3-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is FOQDKCGINXHQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N4OS/c15-11-2-3-13(12(16)10-11)18-19-14(22)17-4-1-5-20-6-8-21-9-7-20/h2-3,10,18H,1,4-9H2,(H2,17,19,22).
What are the key properties of 1-(2,4-difluoroanilino)-3-(3-morpholin-4-ylpropyl)thiourea?
1-(2,4-difluoroanilino)-3-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 330.40 g/mol, XLogP of 1.48, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluoroanilino)-3-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 8657952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).