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

C6H7N5O2S — CID 135455411

IUPAC[(E)-(2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C6H7N5O2S/c7-5(14)11-9-2-3-1-8-6(13)10-4(3)12/h1-2H,(H3,7,11,14)(H2,8,10,12,13)/b9-2+
InChIKeySAJSMDMJVNZIJR-XNWCZRBMSA-N
MW213.22 g/mol
LogP-1.77
Rot. Bonds2

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

[(E)-(2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]thiourea (PubChem CID 135455411) has the molecular formula C6H7N5O2S and a molecular weight of 213.22 g/mol. Its IUPAC name is [(E)-(2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(E)-(2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]thiourea
PubChem CID135455411
Molecular FormulaC6H7N5O2S
Molecular Weight213.22 g/mol
Exact Mass213.03
IUPAC Name[(E)-(2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]thiourea
SMILESNC(=S)N/N=C/c1c[nH]c(=O)[nH]c1=O
InChIInChI=1S/C6H7N5O2S/c7-5(14)11-9-2-3-1-8-6(13)10-4(3)12/h1-2H,(H3,7,11,14)(H2,8,10,12,13)/b9-2+
InChIKeySAJSMDMJVNZIJR-XNWCZRBMSA-N
XLogP-1.77
TPSA116.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.22
LogP ≤ 5-1.77
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 [(E)-(2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]thiourea?
The IUPAC name of [(E)-(2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]thiourea (CID 135455411) is [(E)-(2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]thiourea.
What is the SMILES notation for [(E)-(2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]thiourea?
The canonical SMILES for [(E)-(2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]thiourea is NC(=S)N/N=C/c1c[nH]c(=O)[nH]c1=O.
What is the InChIKey of [(E)-(2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]thiourea?
The InChIKey is SAJSMDMJVNZIJR-XNWCZRBMSA-N. The full InChI is InChI=1S/C6H7N5O2S/c7-5(14)11-9-2-3-1-8-6(13)10-4(3)12/h1-2H,(H3,7,11,14)(H2,8,10,12,13)/b9-2+.
What are the key properties of [(E)-(2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]thiourea?
[(E)-(2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]thiourea has a molecular weight of 213.22 g/mol, XLogP of -1.77, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]thiourea is sourced from PubChem (CID 135455411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).