pyrimidin-2-ylmethyl N'-aminocarbamimidothioate

C6H9N5S — CID 77060677

IUPACpyrimidin-2-ylmethyl N'-aminocarbamimidothioate
SMILESNN=C(N)SCc1ncccn1
InChIInChI=1S/C6H9N5S/c7-6(11-8)12-4-5-9-2-1-3-10-5/h1-3H,4,8H2,(H2,7,11)
InChIKeyWRLMZBXJZYOHNF-UHFFFAOYSA-N
MW183.24 g/mol
LogP-0.10
Rot. Bonds2

About pyrimidin-2-ylmethyl N'-aminocarbamimidothioate

pyrimidin-2-ylmethyl N'-aminocarbamimidothioate (PubChem CID 77060677) has the molecular formula C6H9N5S and a molecular weight of 183.24 g/mol. Its IUPAC name is pyrimidin-2-ylmethyl N'-aminocarbamimidothioate.

Molecular Properties

Compound Namepyrimidin-2-ylmethyl N'-aminocarbamimidothioate
PubChem CID77060677
Molecular FormulaC6H9N5S
Molecular Weight183.24 g/mol
Exact Mass183.06
IUPAC Namepyrimidin-2-ylmethyl N'-aminocarbamimidothioate
SMILESNN=C(N)SCc1ncccn1
InChIInChI=1S/C6H9N5S/c7-6(11-8)12-4-5-9-2-1-3-10-5/h1-3H,4,8H2,(H2,7,11)
InChIKeyWRLMZBXJZYOHNF-UHFFFAOYSA-N
XLogP-0.10
TPSA90.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.24
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyrimidin-2-ylmethyl N'-aminocarbamimidothioate?
The IUPAC name of pyrimidin-2-ylmethyl N'-aminocarbamimidothioate (CID 77060677) is pyrimidin-2-ylmethyl N'-aminocarbamimidothioate.
What is the SMILES notation for pyrimidin-2-ylmethyl N'-aminocarbamimidothioate?
The canonical SMILES for pyrimidin-2-ylmethyl N'-aminocarbamimidothioate is NN=C(N)SCc1ncccn1.
What is the InChIKey of pyrimidin-2-ylmethyl N'-aminocarbamimidothioate?
The InChIKey is WRLMZBXJZYOHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N5S/c7-6(11-8)12-4-5-9-2-1-3-10-5/h1-3H,4,8H2,(H2,7,11).
What are the key properties of pyrimidin-2-ylmethyl N'-aminocarbamimidothioate?
pyrimidin-2-ylmethyl N'-aminocarbamimidothioate has a molecular weight of 183.24 g/mol, XLogP of -0.10, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidin-2-ylmethyl N'-aminocarbamimidothioate is sourced from PubChem (CID 77060677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).