3-hydroxypropyl N'-aminocarbamimidothioate

C4H11N3OS — CID 77060632

IUPAC3-hydroxypropyl N'-aminocarbamimidothioate
SMILESNN=C(N)SCCCO
InChIInChI=1S/C4H11N3OS/c5-4(7-6)9-3-1-2-8/h8H,1-3,6H2,(H2,5,7)
InChIKeyBORGQLVHXYRBTE-UHFFFAOYSA-N
MW149.22 g/mol
LogP-0.71
Rot. Bonds3

About 3-hydroxypropyl N'-aminocarbamimidothioate

3-hydroxypropyl N'-aminocarbamimidothioate (PubChem CID 77060632) has the molecular formula C4H11N3OS and a molecular weight of 149.22 g/mol. Its IUPAC name is 3-hydroxypropyl N'-aminocarbamimidothioate.

Molecular Properties

Compound Name3-hydroxypropyl N'-aminocarbamimidothioate
PubChem CID77060632
Molecular FormulaC4H11N3OS
Molecular Weight149.22 g/mol
Exact Mass149.06
IUPAC Name3-hydroxypropyl N'-aminocarbamimidothioate
SMILESNN=C(N)SCCCO
InChIInChI=1S/C4H11N3OS/c5-4(7-6)9-3-1-2-8/h8H,1-3,6H2,(H2,5,7)
InChIKeyBORGQLVHXYRBTE-UHFFFAOYSA-N
XLogP-0.71
TPSA84.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.22
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-hydroxypropyl N'-aminocarbamimidothioate?
The IUPAC name of 3-hydroxypropyl N'-aminocarbamimidothioate (CID 77060632) is 3-hydroxypropyl N'-aminocarbamimidothioate.
What is the SMILES notation for 3-hydroxypropyl N'-aminocarbamimidothioate?
The canonical SMILES for 3-hydroxypropyl N'-aminocarbamimidothioate is NN=C(N)SCCCO.
What is the InChIKey of 3-hydroxypropyl N'-aminocarbamimidothioate?
The InChIKey is BORGQLVHXYRBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H11N3OS/c5-4(7-6)9-3-1-2-8/h8H,1-3,6H2,(H2,5,7).
What are the key properties of 3-hydroxypropyl N'-aminocarbamimidothioate?
3-hydroxypropyl N'-aminocarbamimidothioate has a molecular weight of 149.22 g/mol, XLogP of -0.71, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl N'-aminocarbamimidothioate is sourced from PubChem (CID 77060632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).