3-[(E)-[(4-fluorophenyl)-pyridin-2-ylmethylidene]amino]-1,1-dimethylthiourea

C15H15FN4S — CID 54757135

IUPAC3-[(E)-[(4-fluorophenyl)-pyridin-2-ylmethylidene]amino]-1,1-dimethylthiourea
SMILESCN(C)C(=S)N/N=C(\c1ccc(F)cc1)c1ccccn1
InChIInChI=1S/C15H15FN4S/c1-20(2)15(21)19-18-14(13-5-3-4-10-17-13)11-6-8-12(16)9-7-11/h3-10H,1-2H3,(H,19,21)/b18-14+
InChIKeyRXIFJZIBHKXFSA-NBVRZTHBSA-N
MW302.38 g/mol
LogP2.41
Rot. Bonds3

About 3-[(E)-[(4-fluorophenyl)-pyridin-2-ylmethylidene]amino]-1,1-dimethylthiourea

3-[(E)-[(4-fluorophenyl)-pyridin-2-ylmethylidene]amino]-1,1-dimethylthiourea (PubChem CID 54757135) has the molecular formula C15H15FN4S and a molecular weight of 302.38 g/mol. Its IUPAC name is 3-[(E)-[(4-fluorophenyl)-pyridin-2-ylmethylidene]amino]-1,1-dimethylthiourea.

Molecular Properties

Compound Name3-[(E)-[(4-fluorophenyl)-pyridin-2-ylmethylidene]amino]-1,1-dimethylthiourea
PubChem CID54757135
Molecular FormulaC15H15FN4S
Molecular Weight302.38 g/mol
Exact Mass302.10
IUPAC Name3-[(E)-[(4-fluorophenyl)-pyridin-2-ylmethylidene]amino]-1,1-dimethylthiourea
SMILESCN(C)C(=S)N/N=C(\c1ccc(F)cc1)c1ccccn1
InChIInChI=1S/C15H15FN4S/c1-20(2)15(21)19-18-14(13-5-3-4-10-17-13)11-6-8-12(16)9-7-11/h3-10H,1-2H3,(H,19,21)/b18-14+
InChIKeyRXIFJZIBHKXFSA-NBVRZTHBSA-N
XLogP2.41
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-[(4-fluorophenyl)-pyridin-2-ylmethylidene]amino]-1,1-dimethylthiourea?
The IUPAC name of 3-[(E)-[(4-fluorophenyl)-pyridin-2-ylmethylidene]amino]-1,1-dimethylthiourea (CID 54757135) is 3-[(E)-[(4-fluorophenyl)-pyridin-2-ylmethylidene]amino]-1,1-dimethylthiourea.
What is the SMILES notation for 3-[(E)-[(4-fluorophenyl)-pyridin-2-ylmethylidene]amino]-1,1-dimethylthiourea?
The canonical SMILES for 3-[(E)-[(4-fluorophenyl)-pyridin-2-ylmethylidene]amino]-1,1-dimethylthiourea is CN(C)C(=S)N/N=C(\c1ccc(F)cc1)c1ccccn1.
What is the InChIKey of 3-[(E)-[(4-fluorophenyl)-pyridin-2-ylmethylidene]amino]-1,1-dimethylthiourea?
The InChIKey is RXIFJZIBHKXFSA-NBVRZTHBSA-N. The full InChI is InChI=1S/C15H15FN4S/c1-20(2)15(21)19-18-14(13-5-3-4-10-17-13)11-6-8-12(16)9-7-11/h3-10H,1-2H3,(H,19,21)/b18-14+.
What are the key properties of 3-[(E)-[(4-fluorophenyl)-pyridin-2-ylmethylidene]amino]-1,1-dimethylthiourea?
3-[(E)-[(4-fluorophenyl)-pyridin-2-ylmethylidene]amino]-1,1-dimethylthiourea has a molecular weight of 302.38 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[(4-fluorophenyl)-pyridin-2-ylmethylidene]amino]-1,1-dimethylthiourea is sourced from PubChem (CID 54757135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).