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

C14H14BrN3S — CID 3001118

IUPAC1-(3-bromo-2-pyridinyl)-3-(2-phenylethyl)thiourea
SMILESS=C(NCCc1ccccc1)Nc1ncccc1Br
InChIInChI=1S/C14H14BrN3S/c15-12-7-4-9-16-13(12)18-14(19)17-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2,(H2,16,17,18,19)
InChIKeyKBHZHOONHFJSKI-UHFFFAOYSA-N
MW336.26 g/mol
LogP3.37
Rot. Bonds4

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

1-(3-bromo-2-pyridinyl)-3-(2-phenylethyl)thiourea (PubChem CID 3001118) has the molecular formula C14H14BrN3S and a molecular weight of 336.26 g/mol. Its IUPAC name is 1-(3-bromo-2-pyridinyl)-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-(3-bromo-2-pyridinyl)-3-(2-phenylethyl)thiourea
PubChem CID3001118
Molecular FormulaC14H14BrN3S
Molecular Weight336.26 g/mol
Exact Mass335.01
IUPAC Name1-(3-bromo-2-pyridinyl)-3-(2-phenylethyl)thiourea
SMILESS=C(NCCc1ccccc1)Nc1ncccc1Br
InChIInChI=1S/C14H14BrN3S/c15-12-7-4-9-16-13(12)18-14(19)17-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2,(H2,16,17,18,19)
InChIKeyKBHZHOONHFJSKI-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

2-(Benzylamino)pyridine
CID 23362
2-Pyridinamine, 4-methyl-N-(phenylmethyl)-
CID 83053
Trovirdine
CID 3000870
Nomelidine
CID 5378630
Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-(2,6-difluorophenyl)ethyl)-
CID 3001078
5-Phenyl-2-pyridinamine
CID 105097
1-Phenyl-3-(2-pyridyl)thiourea
CID 701009
Urea, 1-cyclohexyl-3-(2-pyridyl)-2-thio-
CID 721803
N-(2-Methylphenyl)-N'-(2-pyridinyl)thiourea
CID 686648
Norzimelidine
CID 6437872
Thiourea, N-(5-methyl-2-pyridinyl)-N'-(2-phenylethyl)-
CID 971434
Thiourea, N-(5-bromo-2-pyridinyl)-N'-(2-phenylethyl)-
CID 2429552

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-pyridinyl)-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-(3-bromo-2-pyridinyl)-3-(2-phenylethyl)thiourea (CID 3001118) is 1-(3-bromo-2-pyridinyl)-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-(3-bromo-2-pyridinyl)-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-(3-bromo-2-pyridinyl)-3-(2-phenylethyl)thiourea is S=C(NCCc1ccccc1)Nc1ncccc1Br.
What is the InChIKey of 1-(3-bromo-2-pyridinyl)-3-(2-phenylethyl)thiourea?
The InChIKey is KBHZHOONHFJSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3S/c15-12-7-4-9-16-13(12)18-14(19)17-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2,(H2,16,17,18,19).
What are the key properties of 1-(3-bromo-2-pyridinyl)-3-(2-phenylethyl)thiourea?
1-(3-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-(3-bromo-2-pyridinyl)-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 3001118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).