4-[butan-2-yl(butyl)amino]-2,2-dimethylbutanethioamide

C14H30N2S — CID 65249143

IUPAC4-[butan-2-yl(butyl)amino]-2,2-dimethylbutanethioamide
SMILESCCCCN(CCC(C)(C)C(N)=S)C(C)CC
InChIInChI=1S/C14H30N2S/c1-6-8-10-16(12(3)7-2)11-9-14(4,5)13(15)17/h12H,6-11H2,1-5H3,(H2,15,17)
InChIKeyJCVGQLIWJAGVLK-UHFFFAOYSA-N
MW258.47 g/mol
LogP3.59
Rot. Bonds9

About 4-[butan-2-yl(butyl)amino]-2,2-dimethylbutanethioamide

4-[butan-2-yl(butyl)amino]-2,2-dimethylbutanethioamide (PubChem CID 65249143) has the molecular formula C14H30N2S and a molecular weight of 258.47 g/mol. Its IUPAC name is 4-[butan-2-yl(butyl)amino]-2,2-dimethylbutanethioamide.

Molecular Properties

Compound Name4-[butan-2-yl(butyl)amino]-2,2-dimethylbutanethioamide
PubChem CID65249143
Molecular FormulaC14H30N2S
Molecular Weight258.47 g/mol
Exact Mass258.21
IUPAC Name4-[butan-2-yl(butyl)amino]-2,2-dimethylbutanethioamide
SMILESCCCCN(CCC(C)(C)C(N)=S)C(C)CC
InChIInChI=1S/C14H30N2S/c1-6-8-10-16(12(3)7-2)11-9-14(4,5)13(15)17/h12H,6-11H2,1-5H3,(H2,15,17)
InChIKeyJCVGQLIWJAGVLK-UHFFFAOYSA-N
XLogP3.59
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.47
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[butan-2-yl(ethyl)amino]-2,2-dimethylbutanethioamide
CID 65246972
4-[butan-2-yl(2-methoxyethyl)amino]-2,2-dimethylbutanethioamide
CID 65249083
1-amino-4-[butan-2-yl(butyl)amino]-2-methylbutan-2-ol
CID 64821823
4-[3-hydroxypropyl(propan-2-yl)amino]-2,2-dimethylbutanethioamide
CID 65248852
4-[ethyl(1-methoxypropan-2-yl)amino]-2,2-dimethylbutanethioamide
CID 65248683
3-[butan-2-yl(butyl)amino]propanamide
CID 60648074
2,2-dimethyl-5-[2-methylpropyl(propan-2-yl)amino]pentanethioamide
CID 65260199
1-N-butan-2-yl-1-N-butyl-2,2-dimethylbutane-1,3-diamine
CID 66453228
2-[1-[[butan-2-yl(butyl)amino]methyl]cyclopropyl]ethanethioamide
CID 65498090
6-[butan-2-yl(butyl)amino]-2-(ethylamino)-2-methylhexan-1-ol
CID 64827639
1-amino-4-[butan-2-yl(butyl)amino]butan-2-ol
CID 64818690
5-[bis(2-methylpropyl)amino]-2,2-dimethylpentanethioamide
CID 65260345

Frequently Asked Questions

What is the IUPAC name of 4-[butan-2-yl(butyl)amino]-2,2-dimethylbutanethioamide?
The IUPAC name of 4-[butan-2-yl(butyl)amino]-2,2-dimethylbutanethioamide (CID 65249143) is 4-[butan-2-yl(butyl)amino]-2,2-dimethylbutanethioamide.
What is the SMILES notation for 4-[butan-2-yl(butyl)amino]-2,2-dimethylbutanethioamide?
The canonical SMILES for 4-[butan-2-yl(butyl)amino]-2,2-dimethylbutanethioamide is CCCCN(CCC(C)(C)C(N)=S)C(C)CC.
What is the InChIKey of 4-[butan-2-yl(butyl)amino]-2,2-dimethylbutanethioamide?
The InChIKey is JCVGQLIWJAGVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2S/c1-6-8-10-16(12(3)7-2)11-9-14(4,5)13(15)17/h12H,6-11H2,1-5H3,(H2,15,17).
What are the key properties of 4-[butan-2-yl(butyl)amino]-2,2-dimethylbutanethioamide?
4-[butan-2-yl(butyl)amino]-2,2-dimethylbutanethioamide has a molecular weight of 258.47 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butan-2-yl(butyl)amino]-2,2-dimethylbutanethioamide is sourced from PubChem (CID 65249143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).