1-(1,3-benzodioxol-5-yl)-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]thiourea

C17H17FN2O2S2 — CID 100621618

IUPAC1-(1,3-benzodioxol-5-yl)-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]thiourea
SMILESFc1ccccc1CSCCNC(=S)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H17FN2O2S2/c18-14-4-2-1-3-12(14)10-24-8-7-19-17(23)20-13-5-6-15-16(9-13)22-11-21-15/h1-6,9H,7-8,10-11H2,(H2,19,20,23)
InChIKeyBFNSYOMFDGWURQ-UHFFFAOYSA-N
MW364.47 g/mol
LogP3.77
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]thiourea

1-(1,3-benzodioxol-5-yl)-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]thiourea (PubChem CID 100621618) has the molecular formula C17H17FN2O2S2 and a molecular weight of 364.47 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]thiourea
PubChem CID100621618
Molecular FormulaC17H17FN2O2S2
Molecular Weight364.47 g/mol
Exact Mass364.07
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]thiourea
SMILESFc1ccccc1CSCCNC(=S)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H17FN2O2S2/c18-14-4-2-1-3-12(14)10-24-8-7-19-17(23)20-13-5-6-15-16(9-13)22-11-21-15/h1-6,9H,7-8,10-11H2,(H2,19,20,23)
InChIKeyBFNSYOMFDGWURQ-UHFFFAOYSA-N
XLogP3.77
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100697448
methyl 3-[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamothioylamino]benzoate
CID 100622131
1-(3,4-dimethoxyphenyl)-3-[3-[(2-fluorophenyl)methylsulfanyl]propyl]thiourea
CID 100697573
1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 100622585
1-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-3-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]thiourea
CID 100622499
1-(1,3-benzodioxol-5-yl)-3-butylthiourea
CID 8619178
methyl 2-chloro-5-[3-[(2-fluorophenyl)methylsulfanyl]propylcarbamothioylamino]benzoate
CID 100697885
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)methylsulfanyl]acetamide
CID 78786604
1-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-3-pyridin-3-ylthiourea
CID 100698285
1-(1,3-benzodioxol-5-yl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373027
1-(1,3-benzodioxol-5-yl)-3-[3-(4-chlorophenyl)propyl]thiourea
CID 100672712
N-[4-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)phenyl]-2-fluorobenzamide
CID 15955548

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]thiourea (CID 100621618) is 1-(1,3-benzodioxol-5-yl)-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]thiourea is Fc1ccccc1CSCCNC(=S)Nc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]thiourea?
The InChIKey is BFNSYOMFDGWURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O2S2/c18-14-4-2-1-3-12(14)10-24-8-7-19-17(23)20-13-5-6-15-16(9-13)22-11-21-15/h1-6,9H,7-8,10-11H2,(H2,19,20,23).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]thiourea?
1-(1,3-benzodioxol-5-yl)-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]thiourea has a molecular weight of 364.47 g/mol, XLogP of 3.77, 6 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-yl)-3-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]thiourea is sourced from PubChem (CID 100621618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).