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

C14H13F2N3S — CID 970757

IUPAC1-(2,4-difluorophenyl)-3-(4,6-dimethyl-2-pyridinyl)thiourea
SMILESCc1cc(C)nc(NC(=S)Nc2ccc(F)cc2F)c1
InChIInChI=1S/C14H13F2N3S/c1-8-5-9(2)17-13(6-8)19-14(20)18-12-4-3-10(15)7-11(12)16/h3-7H,1-2H3,(H2,17,18,19,20)
InChIKeyKRAGQZLIENQQTD-UHFFFAOYSA-N
MW293.34 g/mol
LogP3.79
Rot. Bonds2

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

1-(2,4-difluorophenyl)-3-(4,6-dimethyl-2-pyridinyl)thiourea (PubChem CID 970757) has the molecular formula C14H13F2N3S and a molecular weight of 293.34 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-(4,6-dimethyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-(4,6-dimethyl-2-pyridinyl)thiourea
PubChem CID970757
Molecular FormulaC14H13F2N3S
Molecular Weight293.34 g/mol
Exact Mass293.08
IUPAC Name1-(2,4-difluorophenyl)-3-(4,6-dimethyl-2-pyridinyl)thiourea
SMILESCc1cc(C)nc(NC(=S)Nc2ccc(F)cc2F)c1
InChIInChI=1S/C14H13F2N3S/c1-8-5-9(2)17-13(6-8)19-14(20)18-12-4-3-10(15)7-11(12)16/h3-7H,1-2H3,(H2,17,18,19,20)
InChIKeyKRAGQZLIENQQTD-UHFFFAOYSA-N
XLogP3.79
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 53.79
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-(2,4-difluorophenyl)-3-(4,6-dimethyl-2-pyridinyl)thiourea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-(4,6-dimethyl-2-pyridinyl)thiourea (CID 970757) is 1-(2,4-difluorophenyl)-3-(4,6-dimethyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-(4,6-dimethyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-(4,6-dimethyl-2-pyridinyl)thiourea is Cc1cc(C)nc(NC(=S)Nc2ccc(F)cc2F)c1.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-(4,6-dimethyl-2-pyridinyl)thiourea?
The InChIKey is KRAGQZLIENQQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2N3S/c1-8-5-9(2)17-13(6-8)19-14(20)18-12-4-3-10(15)7-11(12)16/h3-7H,1-2H3,(H2,17,18,19,20).
What are the key properties of 1-(2,4-difluorophenyl)-3-(4,6-dimethyl-2-pyridinyl)thiourea?
1-(2,4-difluorophenyl)-3-(4,6-dimethyl-2-pyridinyl)thiourea has a molecular weight of 293.34 g/mol, XLogP of 3.79, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-(4,6-dimethyl-2-pyridinyl)thiourea is sourced from PubChem (CID 970757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).