3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarbothioamide

C12H11BrN4OS — CID 136973199

IUPAC3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarbothioamide
SMILESCN(c1cccc(C(N)=S)c1)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C12H11BrN4OS/c1-17(11-9(13)12(18)16-6-15-11)8-4-2-3-7(5-8)10(14)19/h2-6H,1H3,(H2,14,19)(H,15,16,18)
InChIKeyWYUYBZBDDGOUCQ-UHFFFAOYSA-N
MW339.22 g/mol
LogP1.93
Rot. Bonds3

About 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarbothioamide

3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarbothioamide (PubChem CID 136973199) has the molecular formula C12H11BrN4OS and a molecular weight of 339.22 g/mol. Its IUPAC name is 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarbothioamide
PubChem CID136973199
Molecular FormulaC12H11BrN4OS
Molecular Weight339.22 g/mol
Exact Mass337.98
IUPAC Name3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarbothioamide
SMILESCN(c1cccc(C(N)=S)c1)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C12H11BrN4OS/c1-17(11-9(13)12(18)16-6-15-11)8-4-2-3-7(5-8)10(14)19/h2-6H,1H3,(H2,14,19)(H,15,16,18)
InChIKeyWYUYBZBDDGOUCQ-UHFFFAOYSA-N
XLogP1.93
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarbothioamide
CID 136973196
3-[[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-methylamino]methyl]benzenecarbothioamide
CID 136973178
3-[(3-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide
CID 55141186
3-[(5-chloropyrimidin-4-yl)-methylamino]benzenecarbothioamide
CID 105368968
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N'-hydroxybenzenecarboximidamide
CID 136971682
3-[(5-chloro-2-methoxypyrimidin-4-yl)-methylamino]benzenecarbothioamide
CID 80758712
methyl N-(3-carbamothioylphenyl)-N-methylcarbamate
CID 62969639
3-[(5-chloro-2-pyridinyl)-methylamino]benzenecarbothioamide
CID 55140989
3-[(5-fluoro-2-pyridinyl)-methylamino]benzenecarbothioamide
CID 55141377
5-bromo-N-(3-carbamothioylphenyl)-N-methylthiophene-2-carboxamide
CID 62972030
N-(3-carbamothioylphenyl)-N-methylbenzamide
CID 62969755
3-[methyl-[5-(trifluoromethyl)-2-pyridinyl]amino]benzenecarbothioamide
CID 62971749

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarbothioamide?
The IUPAC name of 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarbothioamide (CID 136973199) is 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarbothioamide.
What is the SMILES notation for 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarbothioamide?
The canonical SMILES for 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarbothioamide is CN(c1cccc(C(N)=S)c1)c1nc[nH]c(=O)c1Br.
What is the InChIKey of 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarbothioamide?
The InChIKey is WYUYBZBDDGOUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN4OS/c1-17(11-9(13)12(18)16-6-15-11)8-4-2-3-7(5-8)10(14)19/h2-6H,1H3,(H2,14,19)(H,15,16,18).
What are the key properties of 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarbothioamide?
3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarbothioamide has a molecular weight of 339.22 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)-methylamino]benzenecarbothioamide is sourced from PubChem (CID 136973199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).