1-(3-bromophenyl)-3-(3-methyl-2-pyridinyl)thiourea

C13H12BrN3S — CID 9234178

IUPAC1-(3-bromophenyl)-3-(3-methyl-2-pyridinyl)thiourea
SMILESCc1cccnc1NC(=S)Nc1cccc(Br)c1
InChIInChI=1S/C13H12BrN3S/c1-9-4-3-7-15-12(9)17-13(18)16-11-6-2-5-10(14)8-11/h2-8H,1H3,(H2,15,16,17,18)
InChIKeyXHFVADUJISMEQY-UHFFFAOYSA-N
MW322.23 g/mol
LogP3.96
Rot. Bonds2

About 1-(3-bromophenyl)-3-(3-methyl-2-pyridinyl)thiourea

1-(3-bromophenyl)-3-(3-methyl-2-pyridinyl)thiourea (PubChem CID 9234178) has the molecular formula C13H12BrN3S and a molecular weight of 322.23 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-(3-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-(3-methyl-2-pyridinyl)thiourea
PubChem CID9234178
Molecular FormulaC13H12BrN3S
Molecular Weight322.23 g/mol
Exact Mass320.99
IUPAC Name1-(3-bromophenyl)-3-(3-methyl-2-pyridinyl)thiourea
SMILESCc1cccnc1NC(=S)Nc1cccc(Br)c1
InChIInChI=1S/C13H12BrN3S/c1-9-4-3-7-15-12(9)17-13(18)16-11-6-2-5-10(14)8-11/h2-8H,1H3,(H2,15,16,17,18)
InChIKeyXHFVADUJISMEQY-UHFFFAOYSA-N
XLogP3.96
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 53.96
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-(3-methyl-2-pyridinyl)-3-phenylthiourea
CID 782010
1-(3-bromophenyl)-3-(2,6-dimethylphenyl)thiourea
CID 9234877
1-(3,4-dichlorophenyl)-3-(3-methyl-2-pyridinyl)thiourea
CID 970215
1-(3-bromophenyl)-3-(3-methylphenyl)thiourea
CID 9234111
1-(3,5-dimethoxyphenyl)-3-(3-methyl-2-pyridinyl)thiourea
CID 19685989
1-[3,5-bis(trifluoromethyl)phenyl]-3-(3-methyl-2-pyridinyl)thiourea
CID 127097884
5-bromo-2-methyl-N-(3-methyl-2-pyridinyl)benzamide
CID 65307070
1-(3-bromophenyl)-3-[(2-methylphenyl)-phenylmethyl]thiourea
CID 133215701
1-(3-bromophenyl)-3-[4-methyl-3-(methylsulfamoyl)phenyl]thiourea
CID 9237503
1-(3-bromophenyl)-3-[1-(2-methylphenyl)propyl]thiourea
CID 133218028
1-(3-methylphenyl)-3-pyridin-4-ylthiourea
CID 19655574
2,2-dimethyl-N-[(3-methyl-2-pyridinyl)carbamothioyl]propanamide
CID 17099829

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-(3-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-(3-bromophenyl)-3-(3-methyl-2-pyridinyl)thiourea (CID 9234178) is 1-(3-bromophenyl)-3-(3-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-(3-bromophenyl)-3-(3-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-(3-bromophenyl)-3-(3-methyl-2-pyridinyl)thiourea is Cc1cccnc1NC(=S)Nc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-(3-methyl-2-pyridinyl)thiourea?
The InChIKey is XHFVADUJISMEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3S/c1-9-4-3-7-15-12(9)17-13(18)16-11-6-2-5-10(14)8-11/h2-8H,1H3,(H2,15,16,17,18).
What are the key properties of 1-(3-bromophenyl)-3-(3-methyl-2-pyridinyl)thiourea?
1-(3-bromophenyl)-3-(3-methyl-2-pyridinyl)thiourea has a molecular weight of 322.23 g/mol, XLogP of 3.96, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-(3-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 9234178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).