[2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]thiourea

C13H17FN2S — CID 18507941

IUPAC[2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]thiourea
SMILESCc1ccc(C(CC2CC2)NC(N)=S)cc1F
InChIInChI=1S/C13H17FN2S/c1-8-2-5-10(7-11(8)14)12(16-13(15)17)6-9-3-4-9/h2,5,7,9,12H,3-4,6H2,1H3,(H3,15,16,17)
InChIKeyAWQGFODYZLOESK-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.81
Rot. Bonds4

About [2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]thiourea

[2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]thiourea (PubChem CID 18507941) has the molecular formula C13H17FN2S and a molecular weight of 252.36 g/mol. Its IUPAC name is [2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name[2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]thiourea
PubChem CID18507941
Molecular FormulaC13H17FN2S
Molecular Weight252.36 g/mol
Exact Mass252.11
IUPAC Name[2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]thiourea
SMILESCc1ccc(C(CC2CC2)NC(N)=S)cc1F
InChIInChI=1S/C13H17FN2S/c1-8-2-5-10(7-11(8)14)12(16-13(15)17)6-9-3-4-9/h2,5,7,9,12H,3-4,6H2,1H3,(H3,15,16,17)
InChIKeyAWQGFODYZLOESK-UHFFFAOYSA-N
XLogP2.81
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]thiourea?
The IUPAC name of [2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]thiourea (CID 18507941) is [2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]thiourea.
What is the SMILES notation for [2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]thiourea?
The canonical SMILES for [2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]thiourea is Cc1ccc(C(CC2CC2)NC(N)=S)cc1F.
What is the InChIKey of [2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]thiourea?
The InChIKey is AWQGFODYZLOESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2S/c1-8-2-5-10(7-11(8)14)12(16-13(15)17)6-9-3-4-9/h2,5,7,9,12H,3-4,6H2,1H3,(H3,15,16,17).
What are the key properties of [2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]thiourea?
[2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]thiourea has a molecular weight of 252.36 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]thiourea is sourced from PubChem (CID 18507941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).