1-(3-hydroxypropyl)-3-methylthiourea

C5H12N2OS — CID 11116216

IUPAC1-(3-hydroxypropyl)-3-methylthiourea
SMILESCNC(=S)NCCCO
InChIInChI=1S/C5H12N2OS/c1-6-5(9)7-3-2-4-8/h8H,2-4H2,1H3,(H2,6,7,9)
InChIKeyATFGELNRYVQGAY-UHFFFAOYSA-N
MW148.23 g/mol
LogP-0.54
Rot. Bonds3

About 1-(3-hydroxypropyl)-3-methylthiourea

1-(3-hydroxypropyl)-3-methylthiourea (PubChem CID 11116216) has the molecular formula C5H12N2OS and a molecular weight of 148.23 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3-methylthiourea.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3-methylthiourea
PubChem CID11116216
Molecular FormulaC5H12N2OS
Molecular Weight148.23 g/mol
Exact Mass148.07
IUPAC Name1-(3-hydroxypropyl)-3-methylthiourea
SMILESCNC(=S)NCCCO
InChIInChI=1S/C5H12N2OS/c1-6-5(9)7-3-2-4-8/h8H,2-4H2,1H3,(H2,6,7,9)
InChIKeyATFGELNRYVQGAY-UHFFFAOYSA-N
XLogP-0.54
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.23
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-hydroxypropyl)-3-methylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-3-methylthiourea?
The IUPAC name of 1-(3-hydroxypropyl)-3-methylthiourea (CID 11116216) is 1-(3-hydroxypropyl)-3-methylthiourea.
What is the SMILES notation for 1-(3-hydroxypropyl)-3-methylthiourea?
The canonical SMILES for 1-(3-hydroxypropyl)-3-methylthiourea is CNC(=S)NCCCO.
What is the InChIKey of 1-(3-hydroxypropyl)-3-methylthiourea?
The InChIKey is ATFGELNRYVQGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2OS/c1-6-5(9)7-3-2-4-8/h8H,2-4H2,1H3,(H2,6,7,9).
What are the key properties of 1-(3-hydroxypropyl)-3-methylthiourea?
1-(3-hydroxypropyl)-3-methylthiourea has a molecular weight of 148.23 g/mol, XLogP of -0.54, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3-methylthiourea is sourced from PubChem (CID 11116216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).