1-(4,6-dimethyl-2-pyridinyl)-3-(3-fluorophenyl)thiourea

C14H14FN3S — CID 2731490

IUPAC1-(4,6-dimethyl-2-pyridinyl)-3-(3-fluorophenyl)thiourea
SMILESCc1cc(C)nc(NC(=S)Nc2cccc(F)c2)c1
InChIInChI=1S/C14H14FN3S/c1-9-6-10(2)16-13(7-9)18-14(19)17-12-5-3-4-11(15)8-12/h3-8H,1-2H3,(H2,16,17,18,19)
InChIKeyQZKYBSHSSVYMHZ-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.65
Rot. Bonds2

About 1-(4,6-dimethyl-2-pyridinyl)-3-(3-fluorophenyl)thiourea

1-(4,6-dimethyl-2-pyridinyl)-3-(3-fluorophenyl)thiourea (PubChem CID 2731490) has the molecular formula C14H14FN3S and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-(4,6-dimethyl-2-pyridinyl)-3-(3-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-(4,6-dimethyl-2-pyridinyl)-3-(3-fluorophenyl)thiourea
PubChem CID2731490
Molecular FormulaC14H14FN3S
Molecular Weight275.35 g/mol
Exact Mass275.09
IUPAC Name1-(4,6-dimethyl-2-pyridinyl)-3-(3-fluorophenyl)thiourea
SMILESCc1cc(C)nc(NC(=S)Nc2cccc(F)c2)c1
InChIInChI=1S/C14H14FN3S/c1-9-6-10(2)16-13(7-9)18-14(19)17-12-5-3-4-11(15)8-12/h3-8H,1-2H3,(H2,16,17,18,19)
InChIKeyQZKYBSHSSVYMHZ-UHFFFAOYSA-N
XLogP3.65
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-(4,6-dimethyl-2-pyridinyl)-3-(3-fluorophenyl)thiourea?
The IUPAC name of 1-(4,6-dimethyl-2-pyridinyl)-3-(3-fluorophenyl)thiourea (CID 2731490) is 1-(4,6-dimethyl-2-pyridinyl)-3-(3-fluorophenyl)thiourea.
What is the SMILES notation for 1-(4,6-dimethyl-2-pyridinyl)-3-(3-fluorophenyl)thiourea?
The canonical SMILES for 1-(4,6-dimethyl-2-pyridinyl)-3-(3-fluorophenyl)thiourea is Cc1cc(C)nc(NC(=S)Nc2cccc(F)c2)c1.
What is the InChIKey of 1-(4,6-dimethyl-2-pyridinyl)-3-(3-fluorophenyl)thiourea?
The InChIKey is QZKYBSHSSVYMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3S/c1-9-6-10(2)16-13(7-9)18-14(19)17-12-5-3-4-11(15)8-12/h3-8H,1-2H3,(H2,16,17,18,19).
What are the key properties of 1-(4,6-dimethyl-2-pyridinyl)-3-(3-fluorophenyl)thiourea?
1-(4,6-dimethyl-2-pyridinyl)-3-(3-fluorophenyl)thiourea has a molecular weight of 275.35 g/mol, XLogP of 3.65, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethyl-2-pyridinyl)-3-(3-fluorophenyl)thiourea is sourced from PubChem (CID 2731490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).