1-(2-bromophenyl)-3-pyridin-3-ylthiourea

C12H10BrN3S — CID 715555

IUPAC1-(2-bromophenyl)-3-pyridin-3-ylthiourea
SMILESS=C(Nc1cccnc1)Nc1ccccc1Br
InChIInChI=1S/C12H10BrN3S/c13-10-5-1-2-6-11(10)16-12(17)15-9-4-3-7-14-8-9/h1-8H,(H2,15,16,17)
InChIKeyUKQLOESSYYMPCG-UHFFFAOYSA-N
MW308.20 g/mol
LogP3.65
Rot. Bonds2

About 1-(2-bromophenyl)-3-pyridin-3-ylthiourea

1-(2-bromophenyl)-3-pyridin-3-ylthiourea (PubChem CID 715555) has the molecular formula C12H10BrN3S and a molecular weight of 308.20 g/mol. Its IUPAC name is 1-(2-bromophenyl)-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-(2-bromophenyl)-3-pyridin-3-ylthiourea
PubChem CID715555
Molecular FormulaC12H10BrN3S
Molecular Weight308.20 g/mol
Exact Mass306.98
IUPAC Name1-(2-bromophenyl)-3-pyridin-3-ylthiourea
SMILESS=C(Nc1cccnc1)Nc1ccccc1Br
InChIInChI=1S/C12H10BrN3S/c13-10-5-1-2-6-11(10)16-12(17)15-9-4-3-7-14-8-9/h1-8H,(H2,15,16,17)
InChIKeyUKQLOESSYYMPCG-UHFFFAOYSA-N
XLogP3.65
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.20
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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Related Compounds

Urea, 1-tert-pentyl-3-(3-pyridyl)-2-thio-
CID 3042815
1-Phenyl-3-(2-(2-pyridyl)ethyl)-2-thiourea
CID 737302
1-(3-Fluorophenyl)-3-(pyridin-2-ylmethyl)thiourea
CID 738692
N-(2-phenylethyl)-N'-pyridin-3-ylthiourea
CID 2725474
N-3-pyridinyl-1-piperidinecarbothioamide
CID 715413
N-(4-bromo-2-fluorophenyl)-N'-3-pyridinylthiourea
CID 715553
[Methylbenzylamino](3-pyridylamino)methane-1-thione
CID 715564
1-(4-Bromophenyl)-3-(pyridin-4-ylmethyl)thiourea
CID 797268
2-acetylpyridine 4-[4-Bromophenyl]-3-thiosemicarbazone
CID 9602083
2-acetylpyridine 4-[3-Bromophenyl]-3-thiosemicarbazone
CID 9602089
1-(4-Fluorophenyl)-3-(pyridin-2-ylmethyl)thiourea
CID 881662
1-Phenyl-3-pyridin-3-ylthiourea
CID 5200102

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-3-pyridin-3-ylthiourea?
The IUPAC name of 1-(2-bromophenyl)-3-pyridin-3-ylthiourea (CID 715555) is 1-(2-bromophenyl)-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-(2-bromophenyl)-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-(2-bromophenyl)-3-pyridin-3-ylthiourea is S=C(Nc1cccnc1)Nc1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-3-pyridin-3-ylthiourea?
The InChIKey is UKQLOESSYYMPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3S/c13-10-5-1-2-6-11(10)16-12(17)15-9-4-3-7-14-8-9/h1-8H,(H2,15,16,17).
What are the key properties of 1-(2-bromophenyl)-3-pyridin-3-ylthiourea?
1-(2-bromophenyl)-3-pyridin-3-ylthiourea has a molecular weight of 308.20 g/mol, XLogP of 3.65, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-3-pyridin-3-ylthiourea is sourced from PubChem (CID 715555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).