1-[(3-fluorophenyl)methyl]-3-propylthiourea

C11H15FN2S — CID 115579624

IUPAC1-[(3-fluorophenyl)methyl]-3-propylthiourea
SMILESCCCNC(=S)NCc1cccc(F)c1
InChIInChI=1S/C11H15FN2S/c1-2-6-13-11(15)14-8-9-4-3-5-10(12)7-9/h3-5,7H,2,6,8H2,1H3,(H2,13,14,15)
InChIKeySUVGFMLVKXQQPS-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.20
Rot. Bonds4

About 1-[(3-fluorophenyl)methyl]-3-propylthiourea

1-[(3-fluorophenyl)methyl]-3-propylthiourea (PubChem CID 115579624) has the molecular formula C11H15FN2S and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-3-propylthiourea.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-3-propylthiourea
PubChem CID115579624
Molecular FormulaC11H15FN2S
Molecular Weight226.32 g/mol
Exact Mass226.09
IUPAC Name1-[(3-fluorophenyl)methyl]-3-propylthiourea
SMILESCCCNC(=S)NCc1cccc(F)c1
InChIInChI=1S/C11H15FN2S/c1-2-6-13-11(15)14-8-9-4-3-5-10(12)7-9/h3-5,7H,2,6,8H2,1H3,(H2,13,14,15)
InChIKeySUVGFMLVKXQQPS-UHFFFAOYSA-N
XLogP2.20
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-propylthiourea
CID 12725927
1-[(3-chloro-4-fluorophenyl)methyl]-3-propylthiourea
CID 115602047
N-[(3-fluorophenyl)methyl]carbamothioyl chloride
CID 171371509
1-propyl-3-(pyridin-3-ylmethyl)thiourea
CID 19686579
N-[(3-fluorophenyl)methyl]-4-(propylamino)benzamide
CID 62165093
1-propyl-3-[(4-propylphenyl)methyl]thiourea
CID 154931628
N'-[[3-[[[2-oxo-2-(propylamino)acetyl]amino]methyl]phenyl]methyl]-N-propyloxamide
CID 2901283
1-[2-(4-fluorophenyl)ethyl]-3-propylthiourea
CID 19649747
1-(naphthalen-1-ylmethyl)-3-propylthiourea
CID 115596938
4-[(3-fluorophenyl)methylcarbamothioylamino]-N,N-dimethylbenzamide
CID 100763801
N-[(3-fluorophenyl)methyl]-3-oxo-4-(propylamino)pentanamide
CID 166907403
(2S)-2-[(S)-(3-fluorophenyl)methylsulfinyl]-N-propylpropanamide
CID 95332184

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-3-propylthiourea?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-3-propylthiourea (CID 115579624) is 1-[(3-fluorophenyl)methyl]-3-propylthiourea.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-3-propylthiourea?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-3-propylthiourea is CCCNC(=S)NCc1cccc(F)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-3-propylthiourea?
The InChIKey is SUVGFMLVKXQQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2S/c1-2-6-13-11(15)14-8-9-4-3-5-10(12)7-9/h3-5,7H,2,6,8H2,1H3,(H2,13,14,15).
What are the key properties of 1-[(3-fluorophenyl)methyl]-3-propylthiourea?
1-[(3-fluorophenyl)methyl]-3-propylthiourea has a molecular weight of 226.32 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-3-propylthiourea is sourced from PubChem (CID 115579624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).