2,2-dimethyl-4-[methyl(2-propan-2-yloxyethyl)amino]butanethioamide

C12H26N2OS — CID 81055852

IUPAC2,2-dimethyl-4-[methyl(2-propan-2-yloxyethyl)amino]butanethioamide
SMILESCC(C)OCCN(C)CCC(C)(C)C(N)=S
InChIInChI=1S/C12H26N2OS/c1-10(2)15-9-8-14(5)7-6-12(3,4)11(13)16/h10H,6-9H2,1-5H3,(H2,13,16)
InChIKeyQYDILLBAQGEMHX-UHFFFAOYSA-N
MW246.42 g/mol
LogP2.05
Rot. Bonds8

About 2,2-dimethyl-4-[methyl(2-propan-2-yloxyethyl)amino]butanethioamide

2,2-dimethyl-4-[methyl(2-propan-2-yloxyethyl)amino]butanethioamide (PubChem CID 81055852) has the molecular formula C12H26N2OS and a molecular weight of 246.42 g/mol. Its IUPAC name is 2,2-dimethyl-4-[methyl(2-propan-2-yloxyethyl)amino]butanethioamide.

Molecular Properties

Compound Name2,2-dimethyl-4-[methyl(2-propan-2-yloxyethyl)amino]butanethioamide
PubChem CID81055852
Molecular FormulaC12H26N2OS
Molecular Weight246.42 g/mol
Exact Mass246.18
IUPAC Name2,2-dimethyl-4-[methyl(2-propan-2-yloxyethyl)amino]butanethioamide
SMILESCC(C)OCCN(C)CCC(C)(C)C(N)=S
InChIInChI=1S/C12H26N2OS/c1-10(2)15-9-8-14(5)7-6-12(3,4)11(13)16/h10H,6-9H2,1-5H3,(H2,13,16)
InChIKeyQYDILLBAQGEMHX-UHFFFAOYSA-N
XLogP2.05
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 52.05
H-Bond Donors ≤ 51
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 2,2-dimethyl-4-[methyl(2-propan-2-yloxyethyl)amino]butanethioamide?
The IUPAC name of 2,2-dimethyl-4-[methyl(2-propan-2-yloxyethyl)amino]butanethioamide (CID 81055852) is 2,2-dimethyl-4-[methyl(2-propan-2-yloxyethyl)amino]butanethioamide.
What is the SMILES notation for 2,2-dimethyl-4-[methyl(2-propan-2-yloxyethyl)amino]butanethioamide?
The canonical SMILES for 2,2-dimethyl-4-[methyl(2-propan-2-yloxyethyl)amino]butanethioamide is CC(C)OCCN(C)CCC(C)(C)C(N)=S.
What is the InChIKey of 2,2-dimethyl-4-[methyl(2-propan-2-yloxyethyl)amino]butanethioamide?
The InChIKey is QYDILLBAQGEMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2OS/c1-10(2)15-9-8-14(5)7-6-12(3,4)11(13)16/h10H,6-9H2,1-5H3,(H2,13,16).
What are the key properties of 2,2-dimethyl-4-[methyl(2-propan-2-yloxyethyl)amino]butanethioamide?
2,2-dimethyl-4-[methyl(2-propan-2-yloxyethyl)amino]butanethioamide has a molecular weight of 246.42 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[methyl(2-propan-2-yloxyethyl)amino]butanethioamide is sourced from PubChem (CID 81055852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).