2-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanethioamide

C11H22N2O2S — CID 114949533

IUPAC2-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanethioamide
SMILESCCC(C(N)=S)N(C)CC1(O)CCOCC1
InChIInChI=1S/C11H22N2O2S/c1-3-9(10(12)16)13(2)8-11(14)4-6-15-7-5-11/h9,14H,3-8H2,1-2H3,(H2,12,16)
InChIKeyKGHSYKUBDMNFBH-UHFFFAOYSA-N
MW246.38 g/mol
LogP0.52
Rot. Bonds5

About 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanethioamide

2-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanethioamide (PubChem CID 114949533) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanethioamide.

Molecular Properties

Compound Name2-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanethioamide
PubChem CID114949533
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Name2-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanethioamide
SMILESCCC(C(N)=S)N(C)CC1(O)CCOCC1
InChIInChI=1S/C11H22N2O2S/c1-3-9(10(12)16)13(2)8-11(14)4-6-15-7-5-11/h9,14H,3-8H2,1-2H3,(H2,12,16)
InChIKeyKGHSYKUBDMNFBH-UHFFFAOYSA-N
XLogP0.52
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 50.52
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 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanethioamide?
The IUPAC name of 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanethioamide (CID 114949533) is 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanethioamide.
What is the SMILES notation for 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanethioamide?
The canonical SMILES for 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanethioamide is CCC(C(N)=S)N(C)CC1(O)CCOCC1.
What is the InChIKey of 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanethioamide?
The InChIKey is KGHSYKUBDMNFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-3-9(10(12)16)13(2)8-11(14)4-6-15-7-5-11/h9,14H,3-8H2,1-2H3,(H2,12,16).
What are the key properties of 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanethioamide?
2-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanethioamide has a molecular weight of 246.38 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxyoxan-4-yl)methyl-methylamino]butanethioamide is sourced from PubChem (CID 114949533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).