[(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methylideneamino]thiourea

C6H6BrN5O2S — CID 3960536

IUPAC[(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1[nH]c(=O)[nH]c(=O)c1Br
InChIInChI=1S/C6H6BrN5O2S/c7-3-2(1-9-12-5(8)15)10-6(14)11-4(3)13/h1H,(H3,8,12,15)(H2,10,11,13,14)
InChIKeyUCSKGSASCXWUAR-UHFFFAOYSA-N
MW292.12 g/mol
LogP-1.01
Rot. Bonds2

About [(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methylideneamino]thiourea

[(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methylideneamino]thiourea (PubChem CID 3960536) has the molecular formula C6H6BrN5O2S and a molecular weight of 292.12 g/mol. Its IUPAC name is [(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methylideneamino]thiourea
PubChem CID3960536
Molecular FormulaC6H6BrN5O2S
Molecular Weight292.12 g/mol
Exact Mass290.94
IUPAC Name[(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methylideneamino]thiourea
SMILESNC(=S)NN=Cc1[nH]c(=O)[nH]c(=O)c1Br
InChIInChI=1S/C6H6BrN5O2S/c7-3-2(1-9-12-5(8)15)10-6(14)11-4(3)13/h1H,(H3,8,12,15)(H2,10,11,13,14)
InChIKeyUCSKGSASCXWUAR-UHFFFAOYSA-N
XLogP-1.01
TPSA116.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.12
LogP ≤ 5-1.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methylideneamino]thiourea?
The IUPAC name of [(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methylideneamino]thiourea (CID 3960536) is [(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methylideneamino]thiourea.
What is the SMILES notation for [(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methylideneamino]thiourea?
The canonical SMILES for [(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methylideneamino]thiourea is NC(=S)NN=Cc1[nH]c(=O)[nH]c(=O)c1Br.
What is the InChIKey of [(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methylideneamino]thiourea?
The InChIKey is UCSKGSASCXWUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrN5O2S/c7-3-2(1-9-12-5(8)15)10-6(14)11-4(3)13/h1H,(H3,8,12,15)(H2,10,11,13,14).
What are the key properties of [(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methylideneamino]thiourea?
[(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methylideneamino]thiourea has a molecular weight of 292.12 g/mol, XLogP of -1.01, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-bromo-2,4-dioxo-1H-pyrimidin-6-yl)methylideneamino]thiourea is sourced from PubChem (CID 3960536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).