N-tert-butyl-2-(butylamino)-3-methylbutanethioamide

C13H28N2S — CID 10824235

IUPACN-tert-butyl-2-(butylamino)-3-methylbutanethioamide
SMILESCCCCNC(C(=S)NC(C)(C)C)C(C)C
InChIInChI=1S/C13H28N2S/c1-7-8-9-14-11(10(2)3)12(16)15-13(4,5)6/h10-11,14H,7-9H2,1-6H3,(H,15,16)
InChIKeyOCNJOELMCKSDCI-UHFFFAOYSA-N
MW244.45 g/mol
LogP3.12
Rot. Bonds6

About N-tert-butyl-2-(butylamino)-3-methylbutanethioamide

N-tert-butyl-2-(butylamino)-3-methylbutanethioamide (PubChem CID 10824235) has the molecular formula C13H28N2S and a molecular weight of 244.45 g/mol. Its IUPAC name is N-tert-butyl-2-(butylamino)-3-methylbutanethioamide.

Molecular Properties

Compound NameN-tert-butyl-2-(butylamino)-3-methylbutanethioamide
PubChem CID10824235
Molecular FormulaC13H28N2S
Molecular Weight244.45 g/mol
Exact Mass244.20
IUPAC NameN-tert-butyl-2-(butylamino)-3-methylbutanethioamide
SMILESCCCCNC(C(=S)NC(C)(C)C)C(C)C
InChIInChI=1S/C13H28N2S/c1-7-8-9-14-11(10(2)3)12(16)15-13(4,5)6/h10-11,14H,7-9H2,1-6H3,(H,15,16)
InChIKeyOCNJOELMCKSDCI-UHFFFAOYSA-N
XLogP3.12
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.45
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-tert-butyl-2-(butylamino)-3-methylbutanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N~1~,N~2~-Di(butan-2-yl)ethanebis(thioamide)
CID 3032825
Ethanedithioamide, N,N'-bis(3-methylbutyl)-
CID 12029445
N,N'-diisobutyldithiooxamide
CID 12684681
N-(2-amino-2-methylpropyl)ethanethioamide
CID 21268883
3-ethyl-N-(2-ethylbutyl)-2-[methanethioyl(methyl)amino]pentanethioamide
CID 54573292
2-Methyl-1-[[3-methyl-2-[(2-methyl-2-sulfanylpropyl)amino]butyl]amino]propane-2-thiol
CID 57530776
[(1R)-1-[[(2S)-2-aminopropanethioyl]amino]-3-methylbutyl]boronic acid
CID 57689727
(2S)-2,3-diamino-N-[(2R)-4-methylpentan-2-yl]propanethioamide
CID 87430266
(2S)-2-amino-N,3,3-trimethylbutanethioamide
CID 88084169
(2S)-2-amino-3-methyl-N-propylbutanethioamide
CID 88267991
3-(2-Aminoethylamino)-2-methyl-4-(propan-2-ylamino)butane-2-thiol
CID 88634067
3-methyl-N-propan-2-ylbutanethioamide
CID 89040057

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(butylamino)-3-methylbutanethioamide?
The IUPAC name of N-tert-butyl-2-(butylamino)-3-methylbutanethioamide (CID 10824235) is N-tert-butyl-2-(butylamino)-3-methylbutanethioamide.
What is the SMILES notation for N-tert-butyl-2-(butylamino)-3-methylbutanethioamide?
The canonical SMILES for N-tert-butyl-2-(butylamino)-3-methylbutanethioamide is CCCCNC(C(=S)NC(C)(C)C)C(C)C.
What is the InChIKey of N-tert-butyl-2-(butylamino)-3-methylbutanethioamide?
The InChIKey is OCNJOELMCKSDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2S/c1-7-8-9-14-11(10(2)3)12(16)15-13(4,5)6/h10-11,14H,7-9H2,1-6H3,(H,15,16).
What are the key properties of N-tert-butyl-2-(butylamino)-3-methylbutanethioamide?
N-tert-butyl-2-(butylamino)-3-methylbutanethioamide has a molecular weight of 244.45 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(butylamino)-3-methylbutanethioamide is sourced from PubChem (CID 10824235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).