1-benzyl-3-[3-(4-fluorophenyl)sulfanylpropanoylamino]thiourea

C17H18FN3OS2 — CID 7977674

IUPAC1-benzyl-3-[3-(4-fluorophenyl)sulfanylpropanoylamino]thiourea
SMILESO=C(CCSc1ccc(F)cc1)NNC(=S)NCc1ccccc1
InChIInChI=1S/C17H18FN3OS2/c18-14-6-8-15(9-7-14)24-11-10-16(22)20-21-17(23)19-12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,20,22)(H2,19,21,23)
InChIKeyPGAPXLWGTKWUBG-UHFFFAOYSA-N
MW363.48 g/mol
LogP3.00
Rot. Bonds6

About 1-benzyl-3-[3-(4-fluorophenyl)sulfanylpropanoylamino]thiourea

1-benzyl-3-[3-(4-fluorophenyl)sulfanylpropanoylamino]thiourea (PubChem CID 7977674) has the molecular formula C17H18FN3OS2 and a molecular weight of 363.48 g/mol. Its IUPAC name is 1-benzyl-3-[3-(4-fluorophenyl)sulfanylpropanoylamino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[3-(4-fluorophenyl)sulfanylpropanoylamino]thiourea
PubChem CID7977674
Molecular FormulaC17H18FN3OS2
Molecular Weight363.48 g/mol
Exact Mass363.09
IUPAC Name1-benzyl-3-[3-(4-fluorophenyl)sulfanylpropanoylamino]thiourea
SMILESO=C(CCSc1ccc(F)cc1)NNC(=S)NCc1ccccc1
InChIInChI=1S/C17H18FN3OS2/c18-14-6-8-15(9-7-14)24-11-10-16(22)20-21-17(23)19-12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,20,22)(H2,19,21,23)
InChIKeyPGAPXLWGTKWUBG-UHFFFAOYSA-N
XLogP3.00
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3-(4-fluorophenyl)sulfanyl-N'-phenylpropanehydrazide
CID 102604414
1-benzyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea
CID 9093461
N-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)sulfanylpropanamide
CID 26796353
N-[(benzylcarbamothioylamino)carbamothioyl]-4-fluorobenzamide
CID 142756981
1-[(4-fluorophenyl)methyl]-3-[(2-naphthalen-2-ylacetyl)amino]thiourea
CID 8942575
3-(4-fluorophenyl)sulfanyl-N'-[2-(1H-indol-3-yl)acetyl]propanehydrazide
CID 17485569
N-[(3-fluorophenyl)methyl]-3-phenylsulfanylpropanamide
CID 53279525
1-benzyl-3-[[2-(4-nitrophenyl)sulfanylacetyl]amino]thiourea
CID 22831033
1-benzyl-3-(hexanoylamino)thiourea
CID 40511757
1-[[2-(3,4-dimethylphenyl)sulfanylacetyl]amino]-3-[(4-fluorophenyl)methyl]thiourea
CID 8942477
3-benzyl-N'-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-oxophthalazine-1-carbohydrazide
CID 25435249
1-[3-(4-fluorophenyl)sulfanylpropanoylamino]-3-(4-nitrophenyl)thiourea
CID 8682823

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-(4-fluorophenyl)sulfanylpropanoylamino]thiourea?
The IUPAC name of 1-benzyl-3-[3-(4-fluorophenyl)sulfanylpropanoylamino]thiourea (CID 7977674) is 1-benzyl-3-[3-(4-fluorophenyl)sulfanylpropanoylamino]thiourea.
What is the SMILES notation for 1-benzyl-3-[3-(4-fluorophenyl)sulfanylpropanoylamino]thiourea?
The canonical SMILES for 1-benzyl-3-[3-(4-fluorophenyl)sulfanylpropanoylamino]thiourea is O=C(CCSc1ccc(F)cc1)NNC(=S)NCc1ccccc1.
What is the InChIKey of 1-benzyl-3-[3-(4-fluorophenyl)sulfanylpropanoylamino]thiourea?
The InChIKey is PGAPXLWGTKWUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3OS2/c18-14-6-8-15(9-7-14)24-11-10-16(22)20-21-17(23)19-12-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,20,22)(H2,19,21,23).
What are the key properties of 1-benzyl-3-[3-(4-fluorophenyl)sulfanylpropanoylamino]thiourea?
1-benzyl-3-[3-(4-fluorophenyl)sulfanylpropanoylamino]thiourea has a molecular weight of 363.48 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-(4-fluorophenyl)sulfanylpropanoylamino]thiourea is sourced from PubChem (CID 7977674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).