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

C12H22N2O2S — CID 113394785

IUPAC3-amino-N-(2-hydroxycycloheptyl)-2,2-dimethyl-3-sulfanylidenepropanamide
SMILESCC(C)(C(=O)NC1CCCCCC1O)C(N)=S
InChIInChI=1S/C12H22N2O2S/c1-12(2,10(13)17)11(16)14-8-6-4-3-5-7-9(8)15/h8-9,15H,3-7H2,1-2H3,(H2,13,17)(H,14,16)
InChIKeyDRVVHWOEZLFOKK-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.11
Rot. Bonds3

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

3-amino-N-(2-hydroxycycloheptyl)-2,2-dimethyl-3-sulfanylidenepropanamide (PubChem CID 113394785) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 3-amino-N-(2-hydroxycycloheptyl)-2,2-dimethyl-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N-(2-hydroxycycloheptyl)-2,2-dimethyl-3-sulfanylidenepropanamide
PubChem CID113394785
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name3-amino-N-(2-hydroxycycloheptyl)-2,2-dimethyl-3-sulfanylidenepropanamide
SMILESCC(C)(C(=O)NC1CCCCCC1O)C(N)=S
InChIInChI=1S/C12H22N2O2S/c1-12(2,10(13)17)11(16)14-8-6-4-3-5-7-9(8)15/h8-9,15H,3-7H2,1-2H3,(H2,13,17)(H,14,16)
InChIKeyDRVVHWOEZLFOKK-UHFFFAOYSA-N
XLogP1.11
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.11
H-Bond Donors ≤ 53
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-hydroxycycloheptyl)-2,2-dimethyl-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N-(2-hydroxycycloheptyl)-2,2-dimethyl-3-sulfanylidenepropanamide (CID 113394785) is 3-amino-N-(2-hydroxycycloheptyl)-2,2-dimethyl-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N-(2-hydroxycycloheptyl)-2,2-dimethyl-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N-(2-hydroxycycloheptyl)-2,2-dimethyl-3-sulfanylidenepropanamide is CC(C)(C(=O)NC1CCCCCC1O)C(N)=S.
What is the InChIKey of 3-amino-N-(2-hydroxycycloheptyl)-2,2-dimethyl-3-sulfanylidenepropanamide?
The InChIKey is DRVVHWOEZLFOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-12(2,10(13)17)11(16)14-8-6-4-3-5-7-9(8)15/h8-9,15H,3-7H2,1-2H3,(H2,13,17)(H,14,16).
What are the key properties of 3-amino-N-(2-hydroxycycloheptyl)-2,2-dimethyl-3-sulfanylidenepropanamide?
3-amino-N-(2-hydroxycycloheptyl)-2,2-dimethyl-3-sulfanylidenepropanamide has a molecular weight of 258.39 g/mol, XLogP of 1.11, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-hydroxycycloheptyl)-2,2-dimethyl-3-sulfanylidenepropanamide is sourced from PubChem (CID 113394785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).