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

C11H22N2OS — CID 102632308

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

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

3-[(2-hydroxycyclohexyl)-methylamino]-2-methylpropanethioamide (PubChem CID 102632308) has the molecular formula C11H22N2OS and a molecular weight of 230.38 g/mol. Its IUPAC name is 3-[(2-hydroxycyclohexyl)-methylamino]-2-methylpropanethioamide.

Molecular Properties

Compound Name3-[(2-hydroxycyclohexyl)-methylamino]-2-methylpropanethioamide
PubChem CID102632308
Molecular FormulaC11H22N2OS
Molecular Weight230.38 g/mol
Exact Mass230.15
IUPAC Name3-[(2-hydroxycyclohexyl)-methylamino]-2-methylpropanethioamide
SMILESCC(CN(C)C1CCCCC1O)C(N)=S
InChIInChI=1S/C11H22N2OS/c1-8(11(12)15)7-13(2)9-5-3-4-6-10(9)14/h8-10,14H,3-7H2,1-2H3,(H2,12,15)
InChIKeyHLNGHVQNJSIPCN-UHFFFAOYSA-N
XLogP1.14
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 ≤ 51.14
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]-2-methylpropanethioamide?
The IUPAC name of 3-[(2-hydroxycyclohexyl)-methylamino]-2-methylpropanethioamide (CID 102632308) is 3-[(2-hydroxycyclohexyl)-methylamino]-2-methylpropanethioamide.
What is the SMILES notation for 3-[(2-hydroxycyclohexyl)-methylamino]-2-methylpropanethioamide?
The canonical SMILES for 3-[(2-hydroxycyclohexyl)-methylamino]-2-methylpropanethioamide is CC(CN(C)C1CCCCC1O)C(N)=S.
What is the InChIKey of 3-[(2-hydroxycyclohexyl)-methylamino]-2-methylpropanethioamide?
The InChIKey is HLNGHVQNJSIPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2OS/c1-8(11(12)15)7-13(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]-2-methylpropanethioamide?
3-[(2-hydroxycyclohexyl)-methylamino]-2-methylpropanethioamide has a molecular weight of 230.38 g/mol, XLogP of 1.14, 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]-2-methylpropanethioamide is sourced from PubChem (CID 102632308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).