1-(5-bromo-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea

C14H12BrF2N3S — CID 3001078

IUPAC1-(5-bromo-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea
SMILESFc1cccc(F)c1CCNC(=S)Nc1ccc(Br)cn1
InChIInChI=1S/C14H12BrF2N3S/c15-9-4-5-13(19-8-9)20-14(21)18-7-6-10-11(16)2-1-3-12(10)17/h1-5,8H,6-7H2,(H2,18,19,20,21)
InChIKeyTWONRKIIQCCNQJ-UHFFFAOYSA-N
MW372.24 g/mol
LogP3.65
Rot. Bonds4

About 1-(5-bromo-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea

1-(5-bromo-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea (PubChem CID 3001078) has the molecular formula C14H12BrF2N3S and a molecular weight of 372.24 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea
PubChem CID3001078
Molecular FormulaC14H12BrF2N3S
Molecular Weight372.24 g/mol
Exact Mass370.99
IUPAC Name1-(5-bromo-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea
SMILESFc1cccc(F)c1CCNC(=S)Nc1ccc(Br)cn1
InChIInChI=1S/C14H12BrF2N3S/c15-9-4-5-13(19-8-9)20-14(21)18-7-6-10-11(16)2-1-3-12(10)17/h1-5,8H,6-7H2,(H2,18,19,20,21)
InChIKeyTWONRKIIQCCNQJ-UHFFFAOYSA-N
XLogP3.65
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.24
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-(5-bromo-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea (CID 3001078) is 1-(5-bromo-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea is Fc1cccc(F)c1CCNC(=S)Nc1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea?
The InChIKey is TWONRKIIQCCNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF2N3S/c15-9-4-5-13(19-8-9)20-14(21)18-7-6-10-11(16)2-1-3-12(10)17/h1-5,8H,6-7H2,(H2,18,19,20,21).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea?
1-(5-bromo-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea has a molecular weight of 372.24 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea is sourced from PubChem (CID 3001078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).