1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]thiourea

C17H15ClFN3O2S — CID 8826517

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]thiourea
SMILESC/C(=N/NC(=S)NCc1ccc2c(c1)OCO2)c1ccc(F)cc1Cl
InChIInChI=1S/C17H15ClFN3O2S/c1-10(13-4-3-12(19)7-14(13)18)21-22-17(25)20-8-11-2-5-15-16(6-11)24-9-23-15/h2-7H,8-9H2,1H3,(H2,20,22,25)/b21-10-
InChIKeyZEMFVYVIUXQETQ-FBHDLOMBSA-N
MW379.84 g/mol
LogP3.60
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]thiourea (PubChem CID 8826517) has the molecular formula C17H15ClFN3O2S and a molecular weight of 379.84 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]thiourea
PubChem CID8826517
Molecular FormulaC17H15ClFN3O2S
Molecular Weight379.84 g/mol
Exact Mass379.06
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]thiourea
SMILESC/C(=N/NC(=S)NCc1ccc2c(c1)OCO2)c1ccc(F)cc1Cl
InChIInChI=1S/C17H15ClFN3O2S/c1-10(13-4-3-12(19)7-14(13)18)21-22-17(25)20-8-11-2-5-15-16(6-11)24-9-23-15/h2-7H,8-9H2,1H3,(H2,20,22,25)/b21-10-
InChIKeyZEMFVYVIUXQETQ-FBHDLOMBSA-N
XLogP3.60
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 53.60
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-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-[(4-fluorophenyl)methyl]thiourea
CID 8870557
1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-(furan-2-yl)ethylideneamino]thiourea
CID 9213380
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 2631259
1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-fluoro-2-methylphenyl)methyl]thiourea
CID 23940152
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea
CID 3851472
N-(1,3-benzodioxol-5-ylmethyl)-2,4-difluorobenzamide
CID 4280921
1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]thiourea
CID 8979660
1-(1,3-benzodioxol-5-ylmethyl)-3-(cycloheptylideneamino)thiourea
CID 9213046
1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-(2-fluorophenyl)methylideneamino]thiourea
CID 9213336
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dichlorobenzamide
CID 673796
1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
CID 135577065
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chloro-2,5-dimethoxyphenyl)thiourea
CID 1213399

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]thiourea (CID 8826517) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]thiourea is C/C(=N/NC(=S)NCc1ccc2c(c1)OCO2)c1ccc(F)cc1Cl.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]thiourea?
The InChIKey is ZEMFVYVIUXQETQ-FBHDLOMBSA-N. The full InChI is InChI=1S/C17H15ClFN3O2S/c1-10(13-4-3-12(19)7-14(13)18)21-22-17(25)20-8-11-2-5-15-16(6-11)24-9-23-15/h2-7H,8-9H2,1H3,(H2,20,22,25)/b21-10-.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]thiourea has a molecular weight of 379.84 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]thiourea is sourced from PubChem (CID 8826517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).