3-[(2-hydroxycyclohexyl)-methylamino]propanethioamide

C10H20N2OS — CID 102632285

IUPAC3-[(2-hydroxycyclohexyl)-methylamino]propanethioamide
SMILESCN(CCC(N)=S)C1CCCCC1O
InChIInChI=1S/C10H20N2OS/c1-12(7-6-10(11)14)8-4-2-3-5-9(8)13/h8-9,13H,2-7H2,1H3,(H2,11,14)
InChIKeyDNIXGTQVDVVKPG-UHFFFAOYSA-N
MW216.35 g/mol
LogP0.90
Rot. Bonds4

About 3-[(2-hydroxycyclohexyl)-methylamino]propanethioamide

3-[(2-hydroxycyclohexyl)-methylamino]propanethioamide (PubChem CID 102632285) has the molecular formula C10H20N2OS and a molecular weight of 216.35 g/mol. Its IUPAC name is 3-[(2-hydroxycyclohexyl)-methylamino]propanethioamide.

Molecular Properties

Compound Name3-[(2-hydroxycyclohexyl)-methylamino]propanethioamide
PubChem CID102632285
Molecular FormulaC10H20N2OS
Molecular Weight216.35 g/mol
Exact Mass216.13
IUPAC Name3-[(2-hydroxycyclohexyl)-methylamino]propanethioamide
SMILESCN(CCC(N)=S)C1CCCCC1O
InChIInChI=1S/C10H20N2OS/c1-12(7-6-10(11)14)8-4-2-3-5-9(8)13/h8-9,13H,2-7H2,1H3,(H2,11,14)
InChIKeyDNIXGTQVDVVKPG-UHFFFAOYSA-N
XLogP0.90
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(2-hydroxycyclohexyl)-methylamino]propanethioamide 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 3-[(2-hydroxycyclohexyl)-methylamino]propanethioamide?
The IUPAC name of 3-[(2-hydroxycyclohexyl)-methylamino]propanethioamide (CID 102632285) is 3-[(2-hydroxycyclohexyl)-methylamino]propanethioamide.
What is the SMILES notation for 3-[(2-hydroxycyclohexyl)-methylamino]propanethioamide?
The canonical SMILES for 3-[(2-hydroxycyclohexyl)-methylamino]propanethioamide is CN(CCC(N)=S)C1CCCCC1O.
What is the InChIKey of 3-[(2-hydroxycyclohexyl)-methylamino]propanethioamide?
The InChIKey is DNIXGTQVDVVKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2OS/c1-12(7-6-10(11)14)8-4-2-3-5-9(8)13/h8-9,13H,2-7H2,1H3,(H2,11,14).
What are the key properties of 3-[(2-hydroxycyclohexyl)-methylamino]propanethioamide?
3-[(2-hydroxycyclohexyl)-methylamino]propanethioamide has a molecular weight of 216.35 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxycyclohexyl)-methylamino]propanethioamide is sourced from PubChem (CID 102632285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).