1-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea

C17H16FN3O2S — CID 8870557

IUPAC1-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
SMILESC/C(=N/NC(=S)NCc1ccc(F)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H16FN3O2S/c1-11(13-4-7-15-16(8-13)23-10-22-15)20-21-17(24)19-9-12-2-5-14(18)6-3-12/h2-8H,9-10H2,1H3,(H2,19,21,24)/b20-11-
InChIKeyYUJMCQGPKSWBPV-JAIQZWGSSA-N
MW345.40 g/mol
LogP2.94
Rot. Bonds4

About 1-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea

1-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea (PubChem CID 8870557) has the molecular formula C17H16FN3O2S and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
PubChem CID8870557
Molecular FormulaC17H16FN3O2S
Molecular Weight345.40 g/mol
Exact Mass345.09
IUPAC Name1-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
SMILESC/C(=N/NC(=S)NCc1ccc(F)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H16FN3O2S/c1-11(13-4-7-15-16(8-13)23-10-22-15)20-21-17(24)19-9-12-2-5-14(18)6-3-12/h2-8H,9-10H2,1H3,(H2,19,21,24)/b20-11-
InChIKeyYUJMCQGPKSWBPV-JAIQZWGSSA-N
XLogP2.94
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]thiourea
CID 8826517
diethyl-[[5-[(E)-N-[(4-fluorophenyl)methylcarbamothioylamino]-C-methylcarbonimidoyl]-2-hydroxyphenyl]methyl]azanium
CID 135776889
1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-(furan-2-yl)ethylideneamino]thiourea
CID 9213380
1-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-phenylthiourea
CID 6941507
1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]thiourea
CID 8979660
1-[(4-fluorophenyl)methyl]-3-[(Z)-1-(3-nitrophenyl)ethylideneamino]thiourea
CID 8870421
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]benzamide
CID 5416358
1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-fluoro-2-methylphenyl)methyl]thiourea
CID 23940152
1-[(4-fluorophenyl)methyl]-3-[(Z)-pentan-2-ylideneamino]thiourea
CID 8871125
N,N'-bis[1-(1,3-benzodioxol-5-yl)ethylideneamino]heptanediamide
CID 4198413
1-[(E)-1-(2,4-dimethyl-1H-pyrrol-3-yl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
CID 135776894
1-[(4-fluorophenyl)methyl]-3-[(Z)-2-methylpentan-3-ylideneamino]thiourea
CID 8870385

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea (CID 8870557) is 1-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea is C/C(=N/NC(=S)NCc1ccc(F)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea?
The InChIKey is YUJMCQGPKSWBPV-JAIQZWGSSA-N. The full InChI is InChI=1S/C17H16FN3O2S/c1-11(13-4-7-15-16(8-13)23-10-22-15)20-21-17(24)19-9-12-2-5-14(18)6-3-12/h2-8H,9-10H2,1H3,(H2,19,21,24)/b20-11-.
What are the key properties of 1-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea?
1-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 345.40 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 8870557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).