1-(3-fluorophenyl)-3-(pyridin-2-ylmethyl)thiourea

C13H12FN3S — CID 738692

IUPAC1-(3-fluorophenyl)-3-(pyridin-2-ylmethyl)thiourea
SMILESFc1cccc(NC(=S)NCc2ccccn2)c1
InChIInChI=1S/C13H12FN3S/c14-10-4-3-6-11(8-10)17-13(18)16-9-12-5-1-2-7-15-12/h1-8H,9H2,(H2,16,17,18)
InChIKeyQWPQRTRZXNQTBN-UHFFFAOYSA-N
MW261.33 g/mol
LogP2.71
Rot. Bonds3

About 1-(3-fluorophenyl)-3-(pyridin-2-ylmethyl)thiourea

1-(3-fluorophenyl)-3-(pyridin-2-ylmethyl)thiourea (PubChem CID 738692) has the molecular formula C13H12FN3S and a molecular weight of 261.33 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-(pyridin-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-(pyridin-2-ylmethyl)thiourea
PubChem CID738692
Molecular FormulaC13H12FN3S
Molecular Weight261.33 g/mol
Exact Mass261.07
IUPAC Name1-(3-fluorophenyl)-3-(pyridin-2-ylmethyl)thiourea
SMILESFc1cccc(NC(=S)NCc2ccccn2)c1
InChIInChI=1S/C13H12FN3S/c14-10-4-3-6-11(8-10)17-13(18)16-9-12-5-1-2-7-15-12/h1-8H,9H2,(H2,16,17,18)
InChIKeyQWPQRTRZXNQTBN-UHFFFAOYSA-N
XLogP2.71
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_E(7)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-(pyridin-2-ylmethyl)thiourea?
The IUPAC name of 1-(3-fluorophenyl)-3-(pyridin-2-ylmethyl)thiourea (CID 738692) is 1-(3-fluorophenyl)-3-(pyridin-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-(pyridin-2-ylmethyl)thiourea?
The canonical SMILES for 1-(3-fluorophenyl)-3-(pyridin-2-ylmethyl)thiourea is Fc1cccc(NC(=S)NCc2ccccn2)c1.
What is the InChIKey of 1-(3-fluorophenyl)-3-(pyridin-2-ylmethyl)thiourea?
The InChIKey is QWPQRTRZXNQTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3S/c14-10-4-3-6-11(8-10)17-13(18)16-9-12-5-1-2-7-15-12/h1-8H,9H2,(H2,16,17,18).
What are the key properties of 1-(3-fluorophenyl)-3-(pyridin-2-ylmethyl)thiourea?
1-(3-fluorophenyl)-3-(pyridin-2-ylmethyl)thiourea has a molecular weight of 261.33 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-(pyridin-2-ylmethyl)thiourea is sourced from PubChem (CID 738692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).