3-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-3-sulfanylidenepropanamide

C10H18N2O3S — CID 114949403

IUPAC3-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-3-sulfanylidenepropanamide
SMILESCN(CC1(O)CCOCC1)C(=O)CC(N)=S
InChIInChI=1S/C10H18N2O3S/c1-12(9(13)6-8(11)16)7-10(14)2-4-15-5-3-10/h14H,2-7H2,1H3,(H2,11,16)
InChIKeyJKUNMCBWZFCGEX-UHFFFAOYSA-N
MW246.33 g/mol
LogP-0.34
Rot. Bonds4

About 3-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-3-sulfanylidenepropanamide

3-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-3-sulfanylidenepropanamide (PubChem CID 114949403) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is 3-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-3-sulfanylidenepropanamide
PubChem CID114949403
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Name3-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-3-sulfanylidenepropanamide
SMILESCN(CC1(O)CCOCC1)C(=O)CC(N)=S
InChIInChI=1S/C10H18N2O3S/c1-12(9(13)6-8(11)16)7-10(14)2-4-15-5-3-10/h14H,2-7H2,1H3,(H2,11,16)
InChIKeyJKUNMCBWZFCGEX-UHFFFAOYSA-N
XLogP-0.34
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-3-sulfanylidenepropanamide (CID 114949403) is 3-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-3-sulfanylidenepropanamide is CN(CC1(O)CCOCC1)C(=O)CC(N)=S.
What is the InChIKey of 3-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-3-sulfanylidenepropanamide?
The InChIKey is JKUNMCBWZFCGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-12(9(13)6-8(11)16)7-10(14)2-4-15-5-3-10/h14H,2-7H2,1H3,(H2,11,16).
What are the key properties of 3-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-3-sulfanylidenepropanamide?
3-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-3-sulfanylidenepropanamide has a molecular weight of 246.33 g/mol, XLogP of -0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-3-sulfanylidenepropanamide is sourced from PubChem (CID 114949403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).