1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea

C17H16FN3O4S — CID 9479398

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea
SMILESO=C(COc1cccc(F)c1)NNC(=S)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H16FN3O4S/c18-12-2-1-3-13(7-12)23-9-16(22)20-21-17(26)19-8-11-4-5-14-15(6-11)25-10-24-14/h1-7H,8-10H2,(H,20,22)(H2,19,21,26)
InChIKeyAPWNIWRSFSDCPE-UHFFFAOYSA-N
MW377.40 g/mol
LogP1.63
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea

1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea (PubChem CID 9479398) has the molecular formula C17H16FN3O4S and a molecular weight of 377.40 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea
PubChem CID9479398
Molecular FormulaC17H16FN3O4S
Molecular Weight377.40 g/mol
Exact Mass377.08
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea
SMILESO=C(COc1cccc(F)c1)NNC(=S)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H16FN3O4S/c18-12-2-1-3-13(7-12)23-9-16(22)20-21-17(26)19-8-11-4-5-14-15(6-11)25-10-24-14/h1-7H,8-10H2,(H,20,22)(H2,19,21,26)
InChIKeyAPWNIWRSFSDCPE-UHFFFAOYSA-N
XLogP1.63
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(3-fluorophenoxy)acetamide
CID 2709600
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(2-benzylphenoxy)acetyl]amino]thiourea
CID 24637371
1-[2-(dimethylamino)ethyl]-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea
CID 8654435
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-fluorophenyl)oxamide
CID 3136649
1-butyl-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea
CID 9469236
1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(4-tert-butylphenoxy)propanoylamino]thiourea
CID 24637370
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]thiourea
CID 18282065
1-(1,3-benzodioxol-5-ylmethyl)-3-(cyclopropanecarbonylamino)thiourea
CID 7941644
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 3589166
tert-butyl N-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethoxy]phenyl]carbamate
CID 71864626
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-phenoxyacetyl)amino]propanamide
CID 2566489
1-benzyl-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]thiourea
CID 18271886

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea (CID 9479398) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea is O=C(COc1cccc(F)c1)NNC(=S)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea?
The InChIKey is APWNIWRSFSDCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O4S/c18-12-2-1-3-13(7-12)23-9-16(22)20-21-17(26)19-8-11-4-5-14-15(6-11)25-10-24-14/h1-7H,8-10H2,(H,20,22)(H2,19,21,26).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea has a molecular weight of 377.40 g/mol, XLogP of 1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(3-fluorophenoxy)acetyl]amino]thiourea is sourced from PubChem (CID 9479398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).