3-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,2-dimethyl-3-sulfanylidenepropanamide

C11H20N2O3S — CID 114949415

IUPAC3-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,2-dimethyl-3-sulfanylidenepropanamide
SMILESCC(C(=O)N(C)CC1(O)CCOCC1)C(N)=S
InChIInChI=1S/C11H20N2O3S/c1-8(9(12)17)10(14)13(2)7-11(15)3-5-16-6-4-11/h8,15H,3-7H2,1-2H3,(H2,12,17)
InChIKeyWLBXNWSSAVYCEB-UHFFFAOYSA-N
MW260.36 g/mol
LogP-0.09
Rot. Bonds4

About 3-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,2-dimethyl-3-sulfanylidenepropanamide

3-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,2-dimethyl-3-sulfanylidenepropanamide (PubChem CID 114949415) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is 3-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,2-dimethyl-3-sulfanylidenepropanamide.

Molecular Properties

Compound Name3-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,2-dimethyl-3-sulfanylidenepropanamide
PubChem CID114949415
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name3-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,2-dimethyl-3-sulfanylidenepropanamide
SMILESCC(C(=O)N(C)CC1(O)CCOCC1)C(N)=S
InChIInChI=1S/C11H20N2O3S/c1-8(9(12)17)10(14)13(2)7-11(15)3-5-16-6-4-11/h8,15H,3-7H2,1-2H3,(H2,12,17)
InChIKeyWLBXNWSSAVYCEB-UHFFFAOYSA-N
XLogP-0.09
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylpropanamide
CID 114949096
N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-2-propylpentanamide
CID 114951401
3-amino-1-[(4-hydroxyoxan-4-yl)methyl]-1-methylurea
CID 114951120
(2R)-2-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-4-methylsulfanylbutanamide
CID 104985357
3-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N-methylpropanamide
CID 114948737
ethyl N-[(4-hydroxyoxan-4-yl)methyl]-N-methylcarbamate
CID 114951750
ethyl 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-2-oxoacetate
CID 114951174
2-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-N-methyl-2-phenylacetamide
CID 114948710
(2R)-2-amino-N-[(1-hydroxycyclopentyl)methyl]-N-methylpropanamide
CID 104985327
3,3,3-trifluoro-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanethioamide
CID 103368843
2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-4-methylpentanoic acid
CID 114950952
(2R)-2-[[(4-hydroxyoxan-4-yl)methyl-methylcarbamoyl]amino]-4-methylpentanoic acid
CID 104985558

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,2-dimethyl-3-sulfanylidenepropanamide?
The IUPAC name of 3-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,2-dimethyl-3-sulfanylidenepropanamide (CID 114949415) is 3-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,2-dimethyl-3-sulfanylidenepropanamide.
What is the SMILES notation for 3-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,2-dimethyl-3-sulfanylidenepropanamide?
The canonical SMILES for 3-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,2-dimethyl-3-sulfanylidenepropanamide is CC(C(=O)N(C)CC1(O)CCOCC1)C(N)=S.
What is the InChIKey of 3-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,2-dimethyl-3-sulfanylidenepropanamide?
The InChIKey is WLBXNWSSAVYCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-8(9(12)17)10(14)13(2)7-11(15)3-5-16-6-4-11/h8,15H,3-7H2,1-2H3,(H2,12,17).
What are the key properties of 3-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,2-dimethyl-3-sulfanylidenepropanamide?
3-amino-N-[(4-hydroxyoxan-4-yl)methyl]-N,2-dimethyl-3-sulfanylidenepropanamide has a molecular weight of 260.36 g/mol, XLogP of -0.09, 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,2-dimethyl-3-sulfanylidenepropanamide is sourced from PubChem (CID 114949415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).