2-[(2-hydroxycyclohexyl)-methylamino]ethanethioamide

C9H18N2OS — CID 102632289

IUPAC2-[(2-hydroxycyclohexyl)-methylamino]ethanethioamide
SMILESCN(CC(N)=S)C1CCCCC1O
InChIInChI=1S/C9H18N2OS/c1-11(6-9(10)13)7-4-2-3-5-8(7)12/h7-8,12H,2-6H2,1H3,(H2,10,13)
InChIKeyMODLRRSOHBSZAQ-UHFFFAOYSA-N
MW202.32 g/mol
LogP0.51
Rot. Bonds3

About 2-[(2-hydroxycyclohexyl)-methylamino]ethanethioamide

2-[(2-hydroxycyclohexyl)-methylamino]ethanethioamide (PubChem CID 102632289) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is 2-[(2-hydroxycyclohexyl)-methylamino]ethanethioamide.

Molecular Properties

Compound Name2-[(2-hydroxycyclohexyl)-methylamino]ethanethioamide
PubChem CID102632289
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC Name2-[(2-hydroxycyclohexyl)-methylamino]ethanethioamide
SMILESCN(CC(N)=S)C1CCCCC1O
InChIInChI=1S/C9H18N2OS/c1-11(6-9(10)13)7-4-2-3-5-8(7)12/h7-8,12H,2-6H2,1H3,(H2,10,13)
InChIKeyMODLRRSOHBSZAQ-UHFFFAOYSA-N
XLogP0.51
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-[(2-hydroxycyclohexyl)-methylamino]ethanethioamide?
The IUPAC name of 2-[(2-hydroxycyclohexyl)-methylamino]ethanethioamide (CID 102632289) is 2-[(2-hydroxycyclohexyl)-methylamino]ethanethioamide.
What is the SMILES notation for 2-[(2-hydroxycyclohexyl)-methylamino]ethanethioamide?
The canonical SMILES for 2-[(2-hydroxycyclohexyl)-methylamino]ethanethioamide is CN(CC(N)=S)C1CCCCC1O.
What is the InChIKey of 2-[(2-hydroxycyclohexyl)-methylamino]ethanethioamide?
The InChIKey is MODLRRSOHBSZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS/c1-11(6-9(10)13)7-4-2-3-5-8(7)12/h7-8,12H,2-6H2,1H3,(H2,10,13).
What are the key properties of 2-[(2-hydroxycyclohexyl)-methylamino]ethanethioamide?
2-[(2-hydroxycyclohexyl)-methylamino]ethanethioamide has a molecular weight of 202.32 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxycyclohexyl)-methylamino]ethanethioamide is sourced from PubChem (CID 102632289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).