1-(5-bromo-2-pyridinyl)-3-[2-[3-cyano-4-(dimethylamino)-2-fluorophenyl]ethyl]thiourea

C17H17BrFN5S — CID 3001134

IUPAC1-(5-bromo-2-pyridinyl)-3-[2-[3-cyano-4-(dimethylamino)-2-fluorophenyl]ethyl]thiourea
SMILESCN(C)c1ccc(CCNC(=S)Nc2ccc(Br)cn2)c(F)c1C#N
InChIInChI=1S/C17H17BrFN5S/c1-24(2)14-5-3-11(16(19)13(14)9-20)7-8-21-17(25)23-15-6-4-12(18)10-22-15/h3-6,10H,7-8H2,1-2H3,(H2,21,22,23,25)
InChIKeyATPNNLDEQIZTCL-UHFFFAOYSA-N
MW422.33 g/mol
LogP3.45
Rot. Bonds5

About 1-(5-bromo-2-pyridinyl)-3-[2-[3-cyano-4-(dimethylamino)-2-fluorophenyl]ethyl]thiourea

1-(5-bromo-2-pyridinyl)-3-[2-[3-cyano-4-(dimethylamino)-2-fluorophenyl]ethyl]thiourea (PubChem CID 3001134) has the molecular formula C17H17BrFN5S and a molecular weight of 422.33 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-[2-[3-cyano-4-(dimethylamino)-2-fluorophenyl]ethyl]thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-[2-[3-cyano-4-(dimethylamino)-2-fluorophenyl]ethyl]thiourea
PubChem CID3001134
Molecular FormulaC17H17BrFN5S
Molecular Weight422.33 g/mol
Exact Mass421.04
IUPAC Name1-(5-bromo-2-pyridinyl)-3-[2-[3-cyano-4-(dimethylamino)-2-fluorophenyl]ethyl]thiourea
SMILESCN(C)c1ccc(CCNC(=S)Nc2ccc(Br)cn2)c(F)c1C#N
InChIInChI=1S/C17H17BrFN5S/c1-24(2)14-5-3-11(16(19)13(14)9-20)7-8-21-17(25)23-15-6-4-12(18)10-22-15/h3-6,10H,7-8H2,1-2H3,(H2,21,22,23,25)
InChIKeyATPNNLDEQIZTCL-UHFFFAOYSA-N
XLogP3.45
TPSA63.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.33
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(5-bromo-2-pyridinyl)-3-[2-[3-cyano-4-(dimethylamino)-2-fluorophenyl]ethyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[2-[3-cyano-4-(dimethylamino)-2-fluorophenyl]ethyl]thiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[2-[3-cyano-4-(dimethylamino)-2-fluorophenyl]ethyl]thiourea (CID 3001134) is 1-(5-bromo-2-pyridinyl)-3-[2-[3-cyano-4-(dimethylamino)-2-fluorophenyl]ethyl]thiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-[2-[3-cyano-4-(dimethylamino)-2-fluorophenyl]ethyl]thiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-[2-[3-cyano-4-(dimethylamino)-2-fluorophenyl]ethyl]thiourea is CN(C)c1ccc(CCNC(=S)Nc2ccc(Br)cn2)c(F)c1C#N.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-[2-[3-cyano-4-(dimethylamino)-2-fluorophenyl]ethyl]thiourea?
The InChIKey is ATPNNLDEQIZTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFN5S/c1-24(2)14-5-3-11(16(19)13(14)9-20)7-8-21-17(25)23-15-6-4-12(18)10-22-15/h3-6,10H,7-8H2,1-2H3,(H2,21,22,23,25).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-[2-[3-cyano-4-(dimethylamino)-2-fluorophenyl]ethyl]thiourea?
1-(5-bromo-2-pyridinyl)-3-[2-[3-cyano-4-(dimethylamino)-2-fluorophenyl]ethyl]thiourea has a molecular weight of 422.33 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-[2-[3-cyano-4-(dimethylamino)-2-fluorophenyl]ethyl]thiourea is sourced from PubChem (CID 3001134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).