1-(4-bromophenyl)-3-(2-chloro-3-pyridinyl)thiourea

C12H9BrClN3S — CID 19686474

IUPAC1-(4-bromophenyl)-3-(2-chloro-3-pyridinyl)thiourea
SMILESS=C(Nc1ccc(Br)cc1)Nc1cccnc1Cl
InChIInChI=1S/C12H9BrClN3S/c13-8-3-5-9(6-4-8)16-12(18)17-10-2-1-7-15-11(10)14/h1-7H,(H2,16,17,18)
InChIKeyBQNVIRHDERYFPJ-UHFFFAOYSA-N
MW342.65 g/mol
LogP4.31
Rot. Bonds2

About 1-(4-bromophenyl)-3-(2-chloro-3-pyridinyl)thiourea

1-(4-bromophenyl)-3-(2-chloro-3-pyridinyl)thiourea (PubChem CID 19686474) has the molecular formula C12H9BrClN3S and a molecular weight of 342.65 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(2-chloro-3-pyridinyl)thiourea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(2-chloro-3-pyridinyl)thiourea
PubChem CID19686474
Molecular FormulaC12H9BrClN3S
Molecular Weight342.65 g/mol
Exact Mass340.94
IUPAC Name1-(4-bromophenyl)-3-(2-chloro-3-pyridinyl)thiourea
SMILESS=C(Nc1ccc(Br)cc1)Nc1cccnc1Cl
InChIInChI=1S/C12H9BrClN3S/c13-8-3-5-9(6-4-8)16-12(18)17-10-2-1-7-15-11(10)14/h1-7H,(H2,16,17,18)
InChIKeyBQNVIRHDERYFPJ-UHFFFAOYSA-N
XLogP4.31
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.65
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromoanilino)-N-(2-chloro-3-pyridinyl)acetamide
CID 7774992
1-(2-chloro-3-pyridinyl)-3-(2,6-dimethylphenyl)thiourea
CID 23857093
1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]thiourea
CID 18982691
N-(4-bromophenyl)-2-chloropyridine-3-carboxamide
CID 4604195
1-(2-chloro-3-pyridinyl)-3-cyclopentylthiourea
CID 19686507
N-[(2-chloro-3-pyridinyl)carbamothioyl]benzamide
CID 139076926
(E)-3-[5-(4-bromophenyl)furan-2-yl]-N-[(2-chloro-3-pyridinyl)carbamothioyl]prop-2-enamide
CID 17314103
4-tert-butyl-N-[(2-chloro-3-pyridinyl)carbamothioyl]benzamide
CID 768730
2,4-dichloro-N-[(2-chloro-3-pyridinyl)carbamothioyl]benzamide
CID 2134804
1-(4-bromophenyl)-3-[4-chloro-2-(trifluoromethyl)phenyl]thiourea
CID 19676098
1-amino-3-(4-bromophenyl)thiourea
CID 2735617
N-[1-(4-bromophenyl)propyl]-2-chloropyridin-3-amine
CID 43689806

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(2-chloro-3-pyridinyl)thiourea?
The IUPAC name of 1-(4-bromophenyl)-3-(2-chloro-3-pyridinyl)thiourea (CID 19686474) is 1-(4-bromophenyl)-3-(2-chloro-3-pyridinyl)thiourea.
What is the SMILES notation for 1-(4-bromophenyl)-3-(2-chloro-3-pyridinyl)thiourea?
The canonical SMILES for 1-(4-bromophenyl)-3-(2-chloro-3-pyridinyl)thiourea is S=C(Nc1ccc(Br)cc1)Nc1cccnc1Cl.
What is the InChIKey of 1-(4-bromophenyl)-3-(2-chloro-3-pyridinyl)thiourea?
The InChIKey is BQNVIRHDERYFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClN3S/c13-8-3-5-9(6-4-8)16-12(18)17-10-2-1-7-15-11(10)14/h1-7H,(H2,16,17,18).
What are the key properties of 1-(4-bromophenyl)-3-(2-chloro-3-pyridinyl)thiourea?
1-(4-bromophenyl)-3-(2-chloro-3-pyridinyl)thiourea has a molecular weight of 342.65 g/mol, XLogP of 4.31, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(2-chloro-3-pyridinyl)thiourea is sourced from PubChem (CID 19686474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).