N-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbothioamide

C19H16ClFN2O2S — CID 155790779

IUPACN-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbothioamide
SMILESFc1ccc(C23CC2CN(C(=S)Nc2ccc4c(c2)OCO4)C3)c(Cl)c1
InChIInChI=1S/C19H16ClFN2O2S/c20-15-5-12(21)1-3-14(15)19-7-11(19)8-23(9-19)18(26)22-13-2-4-16-17(6-13)25-10-24-16/h1-6,11H,7-10H2,(H,22,26)
InChIKeyGFORITHOHKJZBZ-UHFFFAOYSA-N
MW390.87 g/mol
LogP4.18
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbothioamide

N-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbothioamide (PubChem CID 155790779) has the molecular formula C19H16ClFN2O2S and a molecular weight of 390.87 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbothioamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbothioamide
PubChem CID155790779
Molecular FormulaC19H16ClFN2O2S
Molecular Weight390.87 g/mol
Exact Mass390.06
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbothioamide
SMILESFc1ccc(C23CC2CN(C(=S)Nc2ccc4c(c2)OCO4)C3)c(Cl)c1
InChIInChI=1S/C19H16ClFN2O2S/c20-15-5-12(21)1-3-14(15)19-7-11(19)8-23(9-19)18(26)22-13-2-4-16-17(6-13)25-10-24-16/h1-6,11H,7-10H2,(H,22,26)
InChIKeyGFORITHOHKJZBZ-UHFFFAOYSA-N
XLogP4.18
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R)-3-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane
CID 175819147
(2S,6S)-N-(1,3-benzodioxol-5-yl)-2,6-dimethylmorpholine-4-carbothioamide
CID 971591
N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide
CID 17375162
1-(1,3-benzodioxol-5-yl)-3-[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 19676638
N-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-fluorophenoxy)acetamide
CID 7916017
N-(1,3-benzodioxol-5-yl)-4-phenylpiperazine-1-carbothioamide
CID 978175
N-(1,3-benzodioxol-5-yl)-5-[2-(4-fluorophenyl)acetyl]-5-azaspiro[2.4]heptane-2-carboxamide
CID 131661543
4-(3,5-dichloro-4-pyridinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carbothioamide
CID 23912933
4-(1,3-benzodioxol-5-ylamino)-N-[(4-fluorophenyl)methyl]piperidine-1-carbothioamide
CID 5302088
1-(1,3-benzodioxol-5-yl)-3-(4-fluoroanilino)urea
CID 10589488
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carbothioamide
CID 23967245
N-(1,3-benzodioxol-5-yl)-N'-(3,5-dichlorophenyl)oxamide
CID 108531049

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbothioamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbothioamide (CID 155790779) is N-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbothioamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbothioamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbothioamide is Fc1ccc(C23CC2CN(C(=S)Nc2ccc4c(c2)OCO4)C3)c(Cl)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbothioamide?
The InChIKey is GFORITHOHKJZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2O2S/c20-15-5-12(21)1-3-14(15)19-7-11(19)8-23(9-19)18(26)22-13-2-4-16-17(6-13)25-10-24-16/h1-6,11H,7-10H2,(H,22,26).
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbothioamide?
N-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbothioamide has a molecular weight of 390.87 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1-(2-chloro-4-fluorophenyl)-3-azabicyclo[3.1.0]hexane-3-carbothioamide is sourced from PubChem (CID 155790779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).