1-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)propanoylamino]thiourea

C18H20FN3O2S — CID 2210446

IUPAC1-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)propanoylamino]thiourea
SMILESCOc1ccc(CCC(=O)NNC(=S)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C18H20FN3O2S/c1-24-16-9-4-13(5-10-16)6-11-17(23)21-22-18(25)20-12-14-2-7-15(19)8-3-14/h2-5,7-10H,6,11-12H2,1H3,(H,21,23)(H2,20,22,25)
InChIKeyDIJVFKSDSIIVET-UHFFFAOYSA-N
MW361.44 g/mol
LogP2.46
Rot. Bonds6

About 1-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)propanoylamino]thiourea

1-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)propanoylamino]thiourea (PubChem CID 2210446) has the molecular formula C18H20FN3O2S and a molecular weight of 361.44 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)propanoylamino]thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)propanoylamino]thiourea
PubChem CID2210446
Molecular FormulaC18H20FN3O2S
Molecular Weight361.44 g/mol
Exact Mass361.13
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)propanoylamino]thiourea
SMILESCOc1ccc(CCC(=O)NNC(=S)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C18H20FN3O2S/c1-24-16-9-4-13(5-10-16)6-11-17(23)21-22-18(25)20-12-14-2-7-15(19)8-3-14/h2-5,7-10H,6,11-12H2,1H3,(H,21,23)(H2,20,22,25)
InChIKeyDIJVFKSDSIIVET-UHFFFAOYSA-N
XLogP2.46
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.46
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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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)propanoylamino]thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)propanoylamino]thiourea (CID 2210446) is 1-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)propanoylamino]thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)propanoylamino]thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)propanoylamino]thiourea is COc1ccc(CCC(=O)NNC(=S)NCc2ccc(F)cc2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)propanoylamino]thiourea?
The InChIKey is DIJVFKSDSIIVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2S/c1-24-16-9-4-13(5-10-16)6-11-17(23)21-22-18(25)20-12-14-2-7-15(19)8-3-14/h2-5,7-10H,6,11-12H2,1H3,(H,21,23)(H2,20,22,25).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)propanoylamino]thiourea?
1-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)propanoylamino]thiourea has a molecular weight of 361.44 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[3-(4-methoxyphenyl)propanoylamino]thiourea is sourced from PubChem (CID 2210446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).