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

C12H24N2OS — CID 102632297

IUPAC3-[(2-hydroxycyclohexyl)-methylamino]pentanethioamide
SMILESCCC(CC(N)=S)N(C)C1CCCCC1O
InChIInChI=1S/C12H24N2OS/c1-3-9(8-12(13)16)14(2)10-6-4-5-7-11(10)15/h9-11,15H,3-8H2,1-2H3,(H2,13,16)
InChIKeyXMNKFCGQUQMRHS-UHFFFAOYSA-N
MW244.40 g/mol
LogP1.68
Rot. Bonds5

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

3-[(2-hydroxycyclohexyl)-methylamino]pentanethioamide (PubChem CID 102632297) has the molecular formula C12H24N2OS and a molecular weight of 244.40 g/mol. Its IUPAC name is 3-[(2-hydroxycyclohexyl)-methylamino]pentanethioamide.

Molecular Properties

Compound Name3-[(2-hydroxycyclohexyl)-methylamino]pentanethioamide
PubChem CID102632297
Molecular FormulaC12H24N2OS
Molecular Weight244.40 g/mol
Exact Mass244.16
IUPAC Name3-[(2-hydroxycyclohexyl)-methylamino]pentanethioamide
SMILESCCC(CC(N)=S)N(C)C1CCCCC1O
InChIInChI=1S/C12H24N2OS/c1-3-9(8-12(13)16)14(2)10-6-4-5-7-11(10)15/h9-11,15H,3-8H2,1-2H3,(H2,13,16)
InChIKeyXMNKFCGQUQMRHS-UHFFFAOYSA-N
XLogP1.68
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.40
LogP ≤ 51.68
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 3-[(2-hydroxycyclohexyl)-methylamino]pentanethioamide?
The IUPAC name of 3-[(2-hydroxycyclohexyl)-methylamino]pentanethioamide (CID 102632297) is 3-[(2-hydroxycyclohexyl)-methylamino]pentanethioamide.
What is the SMILES notation for 3-[(2-hydroxycyclohexyl)-methylamino]pentanethioamide?
The canonical SMILES for 3-[(2-hydroxycyclohexyl)-methylamino]pentanethioamide is CCC(CC(N)=S)N(C)C1CCCCC1O.
What is the InChIKey of 3-[(2-hydroxycyclohexyl)-methylamino]pentanethioamide?
The InChIKey is XMNKFCGQUQMRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2OS/c1-3-9(8-12(13)16)14(2)10-6-4-5-7-11(10)15/h9-11,15H,3-8H2,1-2H3,(H2,13,16).
What are the key properties of 3-[(2-hydroxycyclohexyl)-methylamino]pentanethioamide?
3-[(2-hydroxycyclohexyl)-methylamino]pentanethioamide has a molecular weight of 244.40 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxycyclohexyl)-methylamino]pentanethioamide is sourced from PubChem (CID 102632297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).