3-amino-N-(2-hydroxycyclohexyl)-N,2-dimethyl-3-sulfanylidenepropanamide

C11H20N2O2S — CID 102632224

IUPAC3-amino-N-(2-hydroxycyclohexyl)-N,2-dimethyl-3-sulfanylidenepropanamide
SMILESCC(C(=O)N(C)C1CCCCC1O)C(N)=S
InChIInChI=1S/C11H20N2O2S/c1-7(10(12)16)11(15)13(2)8-5-3-4-6-9(8)14/h7-9,14H,3-6H2,1-2H3,(H2,12,16)
InChIKeyAGNDBWVPFRHIKU-UHFFFAOYSA-N
MW244.36 g/mol
LogP0.67
Rot. Bonds3

About 3-amino-N-(2-hydroxycyclohexyl)-N,2-dimethyl-3-sulfanylidenepropanamide

3-amino-N-(2-hydroxycyclohexyl)-N,2-dimethyl-3-sulfanylidenepropanamide (PubChem CID 102632224) has the molecular formula C11H20N2O2S and a molecular weight of 244.36 g/mol. Its IUPAC name is 3-amino-N-(2-hydroxycyclohexyl)-N,2-dimethyl-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N-(2-hydroxycyclohexyl)-N,2-dimethyl-3-sulfanylidenepropanamide
PubChem CID102632224
Molecular FormulaC11H20N2O2S
Molecular Weight244.36 g/mol
Exact Mass244.12
IUPAC Name3-amino-N-(2-hydroxycyclohexyl)-N,2-dimethyl-3-sulfanylidenepropanamide
SMILESCC(C(=O)N(C)C1CCCCC1O)C(N)=S
InChIInChI=1S/C11H20N2O2S/c1-7(10(12)16)11(15)13(2)8-5-3-4-6-9(8)14/h7-9,14H,3-6H2,1-2H3,(H2,12,16)
InChIKeyAGNDBWVPFRHIKU-UHFFFAOYSA-N
XLogP0.67
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 50.67
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-amino-N-(2-hydroxycyclohexyl)-N,2-dimethyl-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N-(2-hydroxycyclohexyl)-N,2-dimethyl-3-sulfanylidenepropanamide (CID 102632224) is 3-amino-N-(2-hydroxycyclohexyl)-N,2-dimethyl-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N-(2-hydroxycyclohexyl)-N,2-dimethyl-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N-(2-hydroxycyclohexyl)-N,2-dimethyl-3-sulfanylidenepropanamide is CC(C(=O)N(C)C1CCCCC1O)C(N)=S.
What is the InChIKey of 3-amino-N-(2-hydroxycyclohexyl)-N,2-dimethyl-3-sulfanylidenepropanamide?
The InChIKey is AGNDBWVPFRHIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2S/c1-7(10(12)16)11(15)13(2)8-5-3-4-6-9(8)14/h7-9,14H,3-6H2,1-2H3,(H2,12,16).
What are the key properties of 3-amino-N-(2-hydroxycyclohexyl)-N,2-dimethyl-3-sulfanylidenepropanamide?
3-amino-N-(2-hydroxycyclohexyl)-N,2-dimethyl-3-sulfanylidenepropanamide has a molecular weight of 244.36 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-hydroxycyclohexyl)-N,2-dimethyl-3-sulfanylidenepropanamide is sourced from PubChem (CID 102632224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).