(3-amino-3-oxopropyl) N'-aminocarbamimidothioate

C4H10N4OS — CID 77060310

IUPAC(3-amino-3-oxopropyl) N'-aminocarbamimidothioate
SMILESNN=C(N)SCCC(N)=O
InChIInChI=1S/C4H10N4OS/c5-3(9)1-2-10-4(6)8-7/h1-2,7H2,(H2,5,9)(H2,6,8)
InChIKeyKMAWSCCSNPURHF-UHFFFAOYSA-N
MW162.22 g/mol
LogP-1.22
Rot. Bonds3

About (3-amino-3-oxopropyl) N'-aminocarbamimidothioate

(3-amino-3-oxopropyl) N'-aminocarbamimidothioate (PubChem CID 77060310) has the molecular formula C4H10N4OS and a molecular weight of 162.22 g/mol. Its IUPAC name is (3-amino-3-oxopropyl) N'-aminocarbamimidothioate.

Molecular Properties

Compound Name(3-amino-3-oxopropyl) N'-aminocarbamimidothioate
PubChem CID77060310
Molecular FormulaC4H10N4OS
Molecular Weight162.22 g/mol
Exact Mass162.06
IUPAC Name(3-amino-3-oxopropyl) N'-aminocarbamimidothioate
SMILESNN=C(N)SCCC(N)=O
InChIInChI=1S/C4H10N4OS/c5-3(9)1-2-10-4(6)8-7/h1-2,7H2,(H2,5,9)(H2,6,8)
InChIKeyKMAWSCCSNPURHF-UHFFFAOYSA-N
XLogP-1.22
TPSA107.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.22
LogP ≤ 5-1.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (3-amino-3-oxopropyl) N'-aminocarbamimidothioate?
The IUPAC name of (3-amino-3-oxopropyl) N'-aminocarbamimidothioate (CID 77060310) is (3-amino-3-oxopropyl) N'-aminocarbamimidothioate.
What is the SMILES notation for (3-amino-3-oxopropyl) N'-aminocarbamimidothioate?
The canonical SMILES for (3-amino-3-oxopropyl) N'-aminocarbamimidothioate is NN=C(N)SCCC(N)=O.
What is the InChIKey of (3-amino-3-oxopropyl) N'-aminocarbamimidothioate?
The InChIKey is KMAWSCCSNPURHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N4OS/c5-3(9)1-2-10-4(6)8-7/h1-2,7H2,(H2,5,9)(H2,6,8).
What are the key properties of (3-amino-3-oxopropyl) N'-aminocarbamimidothioate?
(3-amino-3-oxopropyl) N'-aminocarbamimidothioate has a molecular weight of 162.22 g/mol, XLogP of -1.22, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-3-oxopropyl) N'-aminocarbamimidothioate is sourced from PubChem (CID 77060310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).