1-[(2-fluorophenyl)methyl]-3-(3-methoxypropyl)thiourea

C12H17FN2OS — CID 4772561

IUPAC1-[(2-fluorophenyl)methyl]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)NCc1ccccc1F
InChIInChI=1S/C12H17FN2OS/c1-16-8-4-7-14-12(17)15-9-10-5-2-3-6-11(10)13/h2-3,5-6H,4,7-9H2,1H3,(H2,14,15,17)
InChIKeySBOIMZKJAVPUBE-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.83
Rot. Bonds6

About 1-[(2-fluorophenyl)methyl]-3-(3-methoxypropyl)thiourea

1-[(2-fluorophenyl)methyl]-3-(3-methoxypropyl)thiourea (PubChem CID 4772561) has the molecular formula C12H17FN2OS and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-3-(3-methoxypropyl)thiourea
PubChem CID4772561
Molecular FormulaC12H17FN2OS
Molecular Weight256.35 g/mol
Exact Mass256.10
IUPAC Name1-[(2-fluorophenyl)methyl]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)NCc1ccccc1F
InChIInChI=1S/C12H17FN2OS/c1-16-8-4-7-14-12(17)15-9-10-5-2-3-6-11(10)13/h2-3,5-6H,4,7-9H2,1H3,(H2,14,15,17)
InChIKeySBOIMZKJAVPUBE-UHFFFAOYSA-N
XLogP1.83
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-3-(3-methoxypropyl)thiourea (CID 4772561) is 1-[(2-fluorophenyl)methyl]-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-3-(3-methoxypropyl)thiourea is COCCCNC(=S)NCc1ccccc1F.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-3-(3-methoxypropyl)thiourea?
The InChIKey is SBOIMZKJAVPUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2OS/c1-16-8-4-7-14-12(17)15-9-10-5-2-3-6-11(10)13/h2-3,5-6H,4,7-9H2,1H3,(H2,14,15,17).
What are the key properties of 1-[(2-fluorophenyl)methyl]-3-(3-methoxypropyl)thiourea?
1-[(2-fluorophenyl)methyl]-3-(3-methoxypropyl)thiourea has a molecular weight of 256.35 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 4772561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).