1-(5,6-dibromo-3-pyridinyl)-3-methylthiourea

C7H7Br2N3S — CID 130708546

IUPAC1-(5,6-dibromo-3-pyridinyl)-3-methylthiourea
SMILESCNC(=S)Nc1cnc(Br)c(Br)c1
InChIInChI=1S/C7H7Br2N3S/c1-10-7(13)12-4-2-5(8)6(9)11-3-4/h2-3H,1H3,(H2,10,12,13)
InChIKeyMVLYLGRBLBNOGH-UHFFFAOYSA-N
MW325.03 g/mol
LogP2.52
Rot. Bonds1

About 1-(5,6-dibromo-3-pyridinyl)-3-methylthiourea

1-(5,6-dibromo-3-pyridinyl)-3-methylthiourea (PubChem CID 130708546) has the molecular formula C7H7Br2N3S and a molecular weight of 325.03 g/mol. Its IUPAC name is 1-(5,6-dibromo-3-pyridinyl)-3-methylthiourea.

Molecular Properties

Compound Name1-(5,6-dibromo-3-pyridinyl)-3-methylthiourea
PubChem CID130708546
Molecular FormulaC7H7Br2N3S
Molecular Weight325.03 g/mol
Exact Mass322.87
IUPAC Name1-(5,6-dibromo-3-pyridinyl)-3-methylthiourea
SMILESCNC(=S)Nc1cnc(Br)c(Br)c1
InChIInChI=1S/C7H7Br2N3S/c1-10-7(13)12-4-2-5(8)6(9)11-3-4/h2-3H,1H3,(H2,10,12,13)
InChIKeyMVLYLGRBLBNOGH-UHFFFAOYSA-N
XLogP2.52
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.03
LogP ≤ 52.52
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-amino-N-(5,6-dibromo-3-pyridinyl)acetamide;hydrochloride
CID 131084169
N-(5,6-dibromo-3-pyridinyl)-4-ethylsulfonylbenzamide
CID 71853902
1-(cyclodecapentaenyl)-3-methylthiourea
CID 166736589
1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylthiourea
CID 115662372
1-(2-bromo-4,6-dimethylphenyl)-3-methylthiourea
CID 116509575
1-(2-bromo-4-methylphenyl)-3-methylthiourea
CID 7941197
1-methyl-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]thiourea
CID 94591482
1-(2-bromo-4,6-difluorophenyl)-3-methylthiourea
CID 19679745
5-amino-2-bromo-N-methylpyridine-3-carboxamide
CID 99981273
N-[4-(methylcarbamothioylamino)phenyl]acetamide
CID 7941957
4,5-dibromo-N-(6-bromo-5-methyl-3-pyridinyl)thiophene-2-carboxamide
CID 114050470
5,6-dibromo-N-tert-butylpyridine-3-carboxamide
CID 130604799

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dibromo-3-pyridinyl)-3-methylthiourea?
The IUPAC name of 1-(5,6-dibromo-3-pyridinyl)-3-methylthiourea (CID 130708546) is 1-(5,6-dibromo-3-pyridinyl)-3-methylthiourea.
What is the SMILES notation for 1-(5,6-dibromo-3-pyridinyl)-3-methylthiourea?
The canonical SMILES for 1-(5,6-dibromo-3-pyridinyl)-3-methylthiourea is CNC(=S)Nc1cnc(Br)c(Br)c1.
What is the InChIKey of 1-(5,6-dibromo-3-pyridinyl)-3-methylthiourea?
The InChIKey is MVLYLGRBLBNOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Br2N3S/c1-10-7(13)12-4-2-5(8)6(9)11-3-4/h2-3H,1H3,(H2,10,12,13).
What are the key properties of 1-(5,6-dibromo-3-pyridinyl)-3-methylthiourea?
1-(5,6-dibromo-3-pyridinyl)-3-methylthiourea has a molecular weight of 325.03 g/mol, XLogP of 2.52, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dibromo-3-pyridinyl)-3-methylthiourea is sourced from PubChem (CID 130708546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).