1-benzyl-1-[(4-fluorophenyl)methyl]-3-prop-2-enylthiourea

C18H19FN2S — CID 4557022

IUPAC1-benzyl-1-[(4-fluorophenyl)methyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N(Cc1ccccc1)Cc1ccc(F)cc1
InChIInChI=1S/C18H19FN2S/c1-2-12-20-18(22)21(13-15-6-4-3-5-7-15)14-16-8-10-17(19)11-9-16/h2-11H,1,12-14H2,(H,20,22)
InChIKeyMMROUTXCBZOQOB-UHFFFAOYSA-N
MW314.43 g/mol
LogP3.89
Rot. Bonds6

About 1-benzyl-1-[(4-fluorophenyl)methyl]-3-prop-2-enylthiourea

1-benzyl-1-[(4-fluorophenyl)methyl]-3-prop-2-enylthiourea (PubChem CID 4557022) has the molecular formula C18H19FN2S and a molecular weight of 314.43 g/mol. Its IUPAC name is 1-benzyl-1-[(4-fluorophenyl)methyl]-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-benzyl-1-[(4-fluorophenyl)methyl]-3-prop-2-enylthiourea
PubChem CID4557022
Molecular FormulaC18H19FN2S
Molecular Weight314.43 g/mol
Exact Mass314.13
IUPAC Name1-benzyl-1-[(4-fluorophenyl)methyl]-3-prop-2-enylthiourea
SMILESC=CCNC(=S)N(Cc1ccccc1)Cc1ccc(F)cc1
InChIInChI=1S/C18H19FN2S/c1-2-12-20-18(22)21(13-15-6-4-3-5-7-15)14-16-8-10-17(19)11-9-16/h2-11H,1,12-14H2,(H,20,22)
InChIKeyMMROUTXCBZOQOB-UHFFFAOYSA-N
XLogP3.89
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[(4-fluorophenyl)methyl]-3-prop-2-enylthiourea?
The IUPAC name of 1-benzyl-1-[(4-fluorophenyl)methyl]-3-prop-2-enylthiourea (CID 4557022) is 1-benzyl-1-[(4-fluorophenyl)methyl]-3-prop-2-enylthiourea.
What is the SMILES notation for 1-benzyl-1-[(4-fluorophenyl)methyl]-3-prop-2-enylthiourea?
The canonical SMILES for 1-benzyl-1-[(4-fluorophenyl)methyl]-3-prop-2-enylthiourea is C=CCNC(=S)N(Cc1ccccc1)Cc1ccc(F)cc1.
What is the InChIKey of 1-benzyl-1-[(4-fluorophenyl)methyl]-3-prop-2-enylthiourea?
The InChIKey is MMROUTXCBZOQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2S/c1-2-12-20-18(22)21(13-15-6-4-3-5-7-15)14-16-8-10-17(19)11-9-16/h2-11H,1,12-14H2,(H,20,22).
What are the key properties of 1-benzyl-1-[(4-fluorophenyl)methyl]-3-prop-2-enylthiourea?
1-benzyl-1-[(4-fluorophenyl)methyl]-3-prop-2-enylthiourea has a molecular weight of 314.43 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[(4-fluorophenyl)methyl]-3-prop-2-enylthiourea is sourced from PubChem (CID 4557022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).