1-(5-bromo-2-pyridinyl)-3-(2-phenoxyethyl)thiourea

C14H14BrN3OS — CID 3002941

IUPAC1-(5-bromo-2-pyridinyl)-3-(2-phenoxyethyl)thiourea
SMILESS=C(NCCOc1ccccc1)Nc1ccc(Br)cn1
InChIInChI=1S/C14H14BrN3OS/c15-11-6-7-13(17-10-11)18-14(20)16-8-9-19-12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H2,16,17,18,20)
InChIKeyIGUSRAUQMPIOLK-UHFFFAOYSA-N
MW352.26 g/mol
LogP3.21
Rot. Bonds5

About 1-(5-bromo-2-pyridinyl)-3-(2-phenoxyethyl)thiourea

1-(5-bromo-2-pyridinyl)-3-(2-phenoxyethyl)thiourea (PubChem CID 3002941) has the molecular formula C14H14BrN3OS and a molecular weight of 352.26 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-(2-phenoxyethyl)thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-(2-phenoxyethyl)thiourea
PubChem CID3002941
Molecular FormulaC14H14BrN3OS
Molecular Weight352.26 g/mol
Exact Mass351.00
IUPAC Name1-(5-bromo-2-pyridinyl)-3-(2-phenoxyethyl)thiourea
SMILESS=C(NCCOc1ccccc1)Nc1ccc(Br)cn1
InChIInChI=1S/C14H14BrN3OS/c15-11-6-7-13(17-10-11)18-14(20)16-8-9-19-12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H2,16,17,18,20)
InChIKeyIGUSRAUQMPIOLK-UHFFFAOYSA-N
XLogP3.21
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.26
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-2-pyridinyl)-3-(2-phenylethyl)thiourea
CID 2429552
1-(5-bromo-2-pyridinyl)-3-propylthiourea
CID 17254872
1-(5-bromo-2-pyridinyl)-3-(3-propan-2-yloxypropyl)thiourea
CID 100563839
N-(5-bromo-2-pyridinyl)-3-phenoxypropanamide
CID 29260428
N-(5-bromo-2-pyridinyl)-2-phenoxyacetamide
CID 780284
N-[(5-bromo-2-pyridinyl)carbamothioyl]-2-phenylacetamide
CID 1346272
1-(4-ethylphenyl)-3-(2-phenoxyethyl)thiourea
CID 8684445
1-(4-ethoxyphenyl)-3-(2-phenoxyethyl)thiourea
CID 8684433
1-(5-bromo-2-pyridinyl)-3-[(4-chlorophenyl)methyl]thiourea
CID 2209123
1-(4-bromo-2-pyridinyl)-3-(2-phenoxyethyl)urea
CID 108887175
1-(5-bromo-2-pyridinyl)-3-[2-(5-chlorothiophen-2-yl)ethyl]thiourea
CID 11474357
1-(5-bromo-2-pyridinyl)-3-[[4-(difluoromethoxy)phenyl]methyl]thiourea
CID 24741150

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-3-(2-phenoxyethyl)thiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-(2-phenoxyethyl)thiourea (CID 3002941) is 1-(5-bromo-2-pyridinyl)-3-(2-phenoxyethyl)thiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-(2-phenoxyethyl)thiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-(2-phenoxyethyl)thiourea is S=C(NCCOc1ccccc1)Nc1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-(2-phenoxyethyl)thiourea?
The InChIKey is IGUSRAUQMPIOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3OS/c15-11-6-7-13(17-10-11)18-14(20)16-8-9-19-12-4-2-1-3-5-12/h1-7,10H,8-9H2,(H2,16,17,18,20).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-(2-phenoxyethyl)thiourea?
1-(5-bromo-2-pyridinyl)-3-(2-phenoxyethyl)thiourea has a molecular weight of 352.26 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-3-(2-phenoxyethyl)thiourea is sourced from PubChem (CID 3002941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).