1-[(Z)-1-(3-fluoro-4-morpholin-4-ylphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C18H25FN4O2S — CID 9257630

IUPAC1-[(Z)-1-(3-fluoro-4-morpholin-4-ylphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESC/C(=N/NC(=S)NC[C@@H]1CCCO1)c1ccc(N2CCOCC2)c(F)c1
InChIInChI=1S/C18H25FN4O2S/c1-13(21-22-18(26)20-12-15-3-2-8-25-15)14-4-5-17(16(19)11-14)23-6-9-24-10-7-23/h4-5,11,15H,2-3,6-10,12H2,1H3,(H2,20,22,26)/b21-13-/t15-/m0/s1
InChIKeyJCEWNINMDPIBOC-MNAFEPAFSA-N
MW380.49 g/mol
LogP2.03
Rot. Bonds5

About 1-[(Z)-1-(3-fluoro-4-morpholin-4-ylphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[(Z)-1-(3-fluoro-4-morpholin-4-ylphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 9257630) has the molecular formula C18H25FN4O2S and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-[(Z)-1-(3-fluoro-4-morpholin-4-ylphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-1-(3-fluoro-4-morpholin-4-ylphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID9257630
Molecular FormulaC18H25FN4O2S
Molecular Weight380.49 g/mol
Exact Mass380.17
IUPAC Name1-[(Z)-1-(3-fluoro-4-morpholin-4-ylphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESC/C(=N/NC(=S)NC[C@@H]1CCCO1)c1ccc(N2CCOCC2)c(F)c1
InChIInChI=1S/C18H25FN4O2S/c1-13(21-22-18(26)20-12-15-3-2-8-25-15)14-4-5-17(16(19)11-14)23-6-9-24-10-7-23/h4-5,11,15H,2-3,6-10,12H2,1H3,(H2,20,22,26)/b21-13-/t15-/m0/s1
InChIKeyJCEWNINMDPIBOC-MNAFEPAFSA-N
XLogP2.03
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[1-(4-chlorophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4534578
1-[(Z)-1-(2-fluorophenyl)ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9410454
1-[(Z)-1-(3,4-diethoxyphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409824
1-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111136737
1-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9409739
1-[(E)-1-[3-(diethylaminomethyl)-4-hydroxyphenyl]ethylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 135571796
diethyl-[[2-hydroxy-5-[(E)-C-methyl-N-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]carbonimidoyl]phenyl]methyl]azanium
CID 135571795
1-[(Z)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 9410063
1-[1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 5041687
1-[1-(3-nitrophenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 4014634
1-(3-fluoro-4-morpholin-4-ylphenyl)-N-(oxolan-2-ylmethyl)ethanamine
CID 164664251
1-[(E)-1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-(oxolan-2-ylmethyl)thiourea
CID 18231112

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-(3-fluoro-4-morpholin-4-ylphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(Z)-1-(3-fluoro-4-morpholin-4-ylphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 9257630) is 1-[(Z)-1-(3-fluoro-4-morpholin-4-ylphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(Z)-1-(3-fluoro-4-morpholin-4-ylphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(Z)-1-(3-fluoro-4-morpholin-4-ylphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is C/C(=N/NC(=S)NC[C@@H]1CCCO1)c1ccc(N2CCOCC2)c(F)c1.
What is the InChIKey of 1-[(Z)-1-(3-fluoro-4-morpholin-4-ylphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is JCEWNINMDPIBOC-MNAFEPAFSA-N. The full InChI is InChI=1S/C18H25FN4O2S/c1-13(21-22-18(26)20-12-15-3-2-8-25-15)14-4-5-17(16(19)11-14)23-6-9-24-10-7-23/h4-5,11,15H,2-3,6-10,12H2,1H3,(H2,20,22,26)/b21-13-/t15-/m0/s1.
What are the key properties of 1-[(Z)-1-(3-fluoro-4-morpholin-4-ylphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[(Z)-1-(3-fluoro-4-morpholin-4-ylphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 380.49 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-(3-fluoro-4-morpholin-4-ylphenyl)ethylideneamino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 9257630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).