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

C11H22N2OS — CID 102632295

IUPAC3-[(2-hydroxycyclohexyl)-methylamino]butanethioamide
SMILESCC(CC(N)=S)N(C)C1CCCCC1O
InChIInChI=1S/C11H22N2OS/c1-8(7-11(12)15)13(2)9-5-3-4-6-10(9)14/h8-10,14H,3-7H2,1-2H3,(H2,12,15)
InChIKeyCTKXMKRTAQQHAW-UHFFFAOYSA-N
MW230.38 g/mol
LogP1.29
Rot. Bonds4

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

3-[(2-hydroxycyclohexyl)-methylamino]butanethioamide (PubChem CID 102632295) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is 3-[(2-hydroxycyclohexyl)-methylamino]butanethioamide.

Molecular Properties

Compound Name3-[(2-hydroxycyclohexyl)-methylamino]butanethioamide
PubChem CID102632295
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC Name3-[(2-hydroxycyclohexyl)-methylamino]butanethioamide
SMILESCC(CC(N)=S)N(C)C1CCCCC1O
InChIInChI=1S/C11H22N2OS/c1-8(7-11(12)15)13(2)9-5-3-4-6-10(9)14/h8-10,14H,3-7H2,1-2H3,(H2,12,15)
InChIKeyCTKXMKRTAQQHAW-UHFFFAOYSA-N
XLogP1.29
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 51.29
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]butanethioamide?
The IUPAC name of 3-[(2-hydroxycyclohexyl)-methylamino]butanethioamide (CID 102632295) is 3-[(2-hydroxycyclohexyl)-methylamino]butanethioamide.
What is the SMILES notation for 3-[(2-hydroxycyclohexyl)-methylamino]butanethioamide?
The canonical SMILES for 3-[(2-hydroxycyclohexyl)-methylamino]butanethioamide is CC(CC(N)=S)N(C)C1CCCCC1O.
What is the InChIKey of 3-[(2-hydroxycyclohexyl)-methylamino]butanethioamide?
The InChIKey is CTKXMKRTAQQHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS/c1-8(7-11(12)15)13(2)9-5-3-4-6-10(9)14/h8-10,14H,3-7H2,1-2H3,(H2,12,15).
What are the key properties of 3-[(2-hydroxycyclohexyl)-methylamino]butanethioamide?
3-[(2-hydroxycyclohexyl)-methylamino]butanethioamide has a molecular weight of 230.38 g/mol, XLogP of 1.29, 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]butanethioamide is sourced from PubChem (CID 102632295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).