4-[3-hydroxypropyl(propan-2-yl)amino]-2,2-dimethylbutanethioamide

C12H26N2OS — CID 65248852

IUPAC4-[3-hydroxypropyl(propan-2-yl)amino]-2,2-dimethylbutanethioamide
SMILESCC(C)N(CCCO)CCC(C)(C)C(N)=S
InChIInChI=1S/C12H26N2OS/c1-10(2)14(7-5-9-15)8-6-12(3,4)11(13)16/h10,15H,5-9H2,1-4H3,(H2,13,16)
InChIKeyGFNXAUVOBIKOFF-UHFFFAOYSA-N
MW246.42 g/mol
LogP1.78
Rot. Bonds8

About 4-[3-hydroxypropyl(propan-2-yl)amino]-2,2-dimethylbutanethioamide

4-[3-hydroxypropyl(propan-2-yl)amino]-2,2-dimethylbutanethioamide (PubChem CID 65248852) has the molecular formula C12H26N2OS and a molecular weight of 246.42 g/mol. Its IUPAC name is 4-[3-hydroxypropyl(propan-2-yl)amino]-2,2-dimethylbutanethioamide.

Molecular Properties

Compound Name4-[3-hydroxypropyl(propan-2-yl)amino]-2,2-dimethylbutanethioamide
PubChem CID65248852
Molecular FormulaC12H26N2OS
Molecular Weight246.42 g/mol
Exact Mass246.18
IUPAC Name4-[3-hydroxypropyl(propan-2-yl)amino]-2,2-dimethylbutanethioamide
SMILESCC(C)N(CCCO)CCC(C)(C)C(N)=S
InChIInChI=1S/C12H26N2OS/c1-10(2)14(7-5-9-15)8-6-12(3,4)11(13)16/h10,15H,5-9H2,1-4H3,(H2,13,16)
InChIKeyGFNXAUVOBIKOFF-UHFFFAOYSA-N
XLogP1.78
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-5-[2-methylpropyl(propan-2-yl)amino]pentanethioamide
CID 65260199
3-[(4-amino-3,3-dimethylbutyl)-propan-2-ylamino]propan-1-ol
CID 65247313
4-[butan-2-yl(butyl)amino]-2,2-dimethylbutanethioamide
CID 65249143
4-[butan-2-yl(ethyl)amino]-2,2-dimethylbutanethioamide
CID 65246972
7-[3-hydroxypropyl(propan-2-yl)amino]heptan-1-ol
CID 178129959
3-[(3-amino-4,4-dimethylpentyl)-propan-2-ylamino]propan-1-ol
CID 62623197
5-[5-hydroxypentyl(methyl)amino]-2,2-dimethylpentanethioamide
CID 107199838
4-[ethyl(1-methoxypropan-2-yl)amino]-2,2-dimethylbutanethioamide
CID 65248683
4-[butan-2-yl(2-methoxyethyl)amino]-2,2-dimethylbutanethioamide
CID 65249083
5-[bis(2-methylpropyl)amino]-2,2-dimethylpentanethioamide
CID 65260345
N'-hydroxy-4-[3-hydroxypropyl(propan-2-yl)amino]butanimidamide
CID 76911093
3-[3-[methyl(propan-2-yl)amino]propyl-propan-2-ylamino]propan-1-ol
CID 166090876

Frequently Asked Questions

What is the IUPAC name of 4-[3-hydroxypropyl(propan-2-yl)amino]-2,2-dimethylbutanethioamide?
The IUPAC name of 4-[3-hydroxypropyl(propan-2-yl)amino]-2,2-dimethylbutanethioamide (CID 65248852) is 4-[3-hydroxypropyl(propan-2-yl)amino]-2,2-dimethylbutanethioamide.
What is the SMILES notation for 4-[3-hydroxypropyl(propan-2-yl)amino]-2,2-dimethylbutanethioamide?
The canonical SMILES for 4-[3-hydroxypropyl(propan-2-yl)amino]-2,2-dimethylbutanethioamide is CC(C)N(CCCO)CCC(C)(C)C(N)=S.
What is the InChIKey of 4-[3-hydroxypropyl(propan-2-yl)amino]-2,2-dimethylbutanethioamide?
The InChIKey is GFNXAUVOBIKOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2OS/c1-10(2)14(7-5-9-15)8-6-12(3,4)11(13)16/h10,15H,5-9H2,1-4H3,(H2,13,16).
What are the key properties of 4-[3-hydroxypropyl(propan-2-yl)amino]-2,2-dimethylbutanethioamide?
4-[3-hydroxypropyl(propan-2-yl)amino]-2,2-dimethylbutanethioamide has a molecular weight of 246.42 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-hydroxypropyl(propan-2-yl)amino]-2,2-dimethylbutanethioamide is sourced from PubChem (CID 65248852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).