1-(4-fluorophenyl)-3-(3-hydroxypropyl)thiourea

C10H13FN2OS — CID 2171227

IUPAC1-(4-fluorophenyl)-3-(3-hydroxypropyl)thiourea
SMILESOCCCNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C10H13FN2OS/c11-8-2-4-9(5-3-8)13-10(15)12-6-1-7-14/h2-5,14H,1,6-7H2,(H2,12,13,15)
InChIKeyTUQYODDLVIIKHY-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.49
Rot. Bonds4

About 1-(4-fluorophenyl)-3-(3-hydroxypropyl)thiourea

1-(4-fluorophenyl)-3-(3-hydroxypropyl)thiourea (PubChem CID 2171227) has the molecular formula C10H13FN2OS and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(3-hydroxypropyl)thiourea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(3-hydroxypropyl)thiourea
PubChem CID2171227
Molecular FormulaC10H13FN2OS
Molecular Weight228.29 g/mol
Exact Mass228.07
IUPAC Name1-(4-fluorophenyl)-3-(3-hydroxypropyl)thiourea
SMILESOCCCNC(=S)Nc1ccc(F)cc1
InChIInChI=1S/C10H13FN2OS/c11-8-2-4-9(5-3-8)13-10(15)12-6-1-7-14/h2-5,14H,1,6-7H2,(H2,12,13,15)
InChIKeyTUQYODDLVIIKHY-UHFFFAOYSA-N
XLogP1.49
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.49
H-Bond Donors ≤ 53
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-(4-fluorophenyl)-3-(3-hydroxypropyl)thiourea?
The IUPAC name of 1-(4-fluorophenyl)-3-(3-hydroxypropyl)thiourea (CID 2171227) is 1-(4-fluorophenyl)-3-(3-hydroxypropyl)thiourea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(3-hydroxypropyl)thiourea?
The canonical SMILES for 1-(4-fluorophenyl)-3-(3-hydroxypropyl)thiourea is OCCCNC(=S)Nc1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(3-hydroxypropyl)thiourea?
The InChIKey is TUQYODDLVIIKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2OS/c11-8-2-4-9(5-3-8)13-10(15)12-6-1-7-14/h2-5,14H,1,6-7H2,(H2,12,13,15).
What are the key properties of 1-(4-fluorophenyl)-3-(3-hydroxypropyl)thiourea?
1-(4-fluorophenyl)-3-(3-hydroxypropyl)thiourea has a molecular weight of 228.29 g/mol, XLogP of 1.49, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(3-hydroxypropyl)thiourea is sourced from PubChem (CID 2171227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).