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

C14H14BrN3S — CID 2429552

IUPAC1-(5-bromo-2-pyridinyl)-3-(2-phenylethyl)thiourea
SMILESS=C(NCCc1ccccc1)Nc1ccc(Br)cn1
InChIInChI=1S/C14H14BrN3S/c15-12-6-7-13(17-10-12)18-14(19)16-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,16,17,18,19)
InChIKeyFKDHVFZSRUETTG-UHFFFAOYSA-N
MW336.26 g/mol
LogP3.37
Rot. Bonds4

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

1-(5-bromo-2-pyridinyl)-3-(2-phenylethyl)thiourea (PubChem CID 2429552) has the molecular formula C14H14BrN3S and a molecular weight of 336.26 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-3-(2-phenylethyl)thiourea
PubChem CID2429552
Molecular FormulaC14H14BrN3S
Molecular Weight336.26 g/mol
Exact Mass335.01
IUPAC Name1-(5-bromo-2-pyridinyl)-3-(2-phenylethyl)thiourea
SMILESS=C(NCCc1ccccc1)Nc1ccc(Br)cn1
InChIInChI=1S/C14H14BrN3S/c15-12-6-7-13(17-10-12)18-14(19)16-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,16,17,18,19)
InChIKeyFKDHVFZSRUETTG-UHFFFAOYSA-N
XLogP3.37
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.26
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-2-pyridinyl)-3-(2-phenoxyethyl)thiourea
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N-[(5-bromo-2-pyridinyl)carbamothioyl]-2-phenylacetamide
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1-(5-bromo-2-pyridinyl)-3-[2-(5-chlorothiophen-2-yl)ethyl]thiourea
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1-(5-bromo-2-pyridinyl)-3-(3-propan-2-yloxypropyl)thiourea
CID 100563839
1-(5-bromo-2-pyridinyl)-3-[(4-chlorophenyl)methyl]thiourea
CID 2209123
1-(5-bromo-2-pyridinyl)-3-(2-fluorophenyl)thiourea
CID 19686328
1-(5-bromo-2-pyridinyl)-3-[2-(5,6-dimethylbenzotriazol-2-yl)ethyl]thiourea
CID 3001142
1-(7-bromo-1,5-naphthyridin-2-yl)-3-(2-phenylethyl)urea
CID 58310510
N'-(5-methyl-2-pyridinyl)-N-(2-phenylethyl)oxamide
CID 44997210
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CID 19655618

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-3-(2-phenylethyl)thiourea (CID 2429552) is 1-(5-bromo-2-pyridinyl)-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-3-(2-phenylethyl)thiourea is S=C(NCCc1ccccc1)Nc1ccc(Br)cn1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-3-(2-phenylethyl)thiourea?
The InChIKey is FKDHVFZSRUETTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3S/c15-12-6-7-13(17-10-12)18-14(19)16-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H2,16,17,18,19).
What are the key properties of 1-(5-bromo-2-pyridinyl)-3-(2-phenylethyl)thiourea?
1-(5-bromo-2-pyridinyl)-3-(2-phenylethyl)thiourea has a molecular weight of 336.26 g/mol, XLogP of 3.37, 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-phenylethyl)thiourea is sourced from PubChem (CID 2429552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).