1-(hydroxymethyl)-3-(methylamino)thiourea

C3H9N3OS — CID 139499545

IUPAC1-(hydroxymethyl)-3-(methylamino)thiourea
SMILESCNNC(=S)NCO
InChIInChI=1S/C3H9N3OS/c1-4-6-3(8)5-2-7/h4,7H,2H2,1H3,(H2,5,6,8)
InChIKeyNPYWYZWBHZEPQD-UHFFFAOYSA-N
MW135.19 g/mol
LogP-1.47
Rot. Bonds2

About 1-(hydroxymethyl)-3-(methylamino)thiourea

1-(hydroxymethyl)-3-(methylamino)thiourea (PubChem CID 139499545) has the molecular formula C3H9N3OS and a molecular weight of 135.19 g/mol. Its IUPAC name is 1-(hydroxymethyl)-3-(methylamino)thiourea.

Molecular Properties

Compound Name1-(hydroxymethyl)-3-(methylamino)thiourea
PubChem CID139499545
Molecular FormulaC3H9N3OS
Molecular Weight135.19 g/mol
Exact Mass135.05
IUPAC Name1-(hydroxymethyl)-3-(methylamino)thiourea
SMILESCNNC(=S)NCO
InChIInChI=1S/C3H9N3OS/c1-4-6-3(8)5-2-7/h4,7H,2H2,1H3,(H2,5,6,8)
InChIKeyNPYWYZWBHZEPQD-UHFFFAOYSA-N
XLogP-1.47
TPSA56.32 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.19
LogP ≤ 5-1.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 1-(hydroxymethyl)-3-(methylamino)thiourea?
The IUPAC name of 1-(hydroxymethyl)-3-(methylamino)thiourea (CID 139499545) is 1-(hydroxymethyl)-3-(methylamino)thiourea.
What is the SMILES notation for 1-(hydroxymethyl)-3-(methylamino)thiourea?
The canonical SMILES for 1-(hydroxymethyl)-3-(methylamino)thiourea is CNNC(=S)NCO.
What is the InChIKey of 1-(hydroxymethyl)-3-(methylamino)thiourea?
The InChIKey is NPYWYZWBHZEPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9N3OS/c1-4-6-3(8)5-2-7/h4,7H,2H2,1H3,(H2,5,6,8).
What are the key properties of 1-(hydroxymethyl)-3-(methylamino)thiourea?
1-(hydroxymethyl)-3-(methylamino)thiourea has a molecular weight of 135.19 g/mol, XLogP of -1.47, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)-3-(methylamino)thiourea is sourced from PubChem (CID 139499545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).