[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylthiourea

C9H13N3O2S — CID 3034970

IUPAC[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylthiourea
SMILESCc1ncc(CNC(N)=S)c(CO)c1O
InChIInChI=1S/C9H13N3O2S/c1-5-8(14)7(4-13)6(2-11-5)3-12-9(10)15/h2,13-14H,3-4H2,1H3,(H3,10,12,15)
InChIKeyKXUGABXEVDARGM-UHFFFAOYSA-N
MW227.29 g/mol
LogP-0.08
Rot. Bonds3

About [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylthiourea

[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylthiourea (PubChem CID 3034970) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylthiourea.

Molecular Properties

Compound Name[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylthiourea
PubChem CID3034970
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Name[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylthiourea
SMILESCc1ncc(CNC(N)=S)c(CO)c1O
InChIInChI=1S/C9H13N3O2S/c1-5-8(14)7(4-13)6(2-11-5)3-12-9(10)15/h2,13-14H,3-4H2,1H3,(H3,10,12,15)
InChIKeyKXUGABXEVDARGM-UHFFFAOYSA-N
XLogP-0.08
TPSA91.40 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylthiourea?
The IUPAC name of [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylthiourea (CID 3034970) is [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylthiourea.
What is the SMILES notation for [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylthiourea?
The canonical SMILES for [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylthiourea is Cc1ncc(CNC(N)=S)c(CO)c1O.
What is the InChIKey of [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylthiourea?
The InChIKey is KXUGABXEVDARGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-5-8(14)7(4-13)6(2-11-5)3-12-9(10)15/h2,13-14H,3-4H2,1H3,(H3,10,12,15).
What are the key properties of [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylthiourea?
[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylthiourea has a molecular weight of 227.29 g/mol, XLogP of -0.08, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methylthiourea is sourced from PubChem (CID 3034970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).