N-tert-butyl-2-(butylcarbamothioylamino)propanamide

C12H25N3OS — CID 116509924

IUPACN-tert-butyl-2-(butylcarbamothioylamino)propanamide
SMILESCCCCNC(=S)NC(C)C(=O)NC(C)(C)C
InChIInChI=1S/C12H25N3OS/c1-6-7-8-13-11(17)14-9(2)10(16)15-12(3,4)5/h9H,6-8H2,1-5H3,(H,15,16)(H2,13,14,17)
InChIKeyDBEVSIYXOSLIRJ-UHFFFAOYSA-N
MW259.42 g/mol
LogP1.55
Rot. Bonds5

About N-tert-butyl-2-(butylcarbamothioylamino)propanamide

N-tert-butyl-2-(butylcarbamothioylamino)propanamide (PubChem CID 116509924) has the molecular formula C12H25N3OS and a molecular weight of 259.42 g/mol. Its IUPAC name is N-tert-butyl-2-(butylcarbamothioylamino)propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-(butylcarbamothioylamino)propanamide
PubChem CID116509924
Molecular FormulaC12H25N3OS
Molecular Weight259.42 g/mol
Exact Mass259.17
IUPAC NameN-tert-butyl-2-(butylcarbamothioylamino)propanamide
SMILESCCCCNC(=S)NC(C)C(=O)NC(C)(C)C
InChIInChI=1S/C12H25N3OS/c1-6-7-8-13-11(17)14-9(2)10(16)15-12(3,4)5/h9H,6-8H2,1-5H3,(H,15,16)(H2,13,14,17)
InChIKeyDBEVSIYXOSLIRJ-UHFFFAOYSA-N
XLogP1.55
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(butylcarbamothioylamino)-N-(2-methylpropyl)propanamide
CID 116509936
N-tert-butyl-2-(butylcarbamothioylamino)acetamide
CID 115573160
1-decyl-3-propan-2-ylthiourea
CID 17268723
3-amino-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-2-methyl-3-sulfanylidenepropanamide
CID 113407731
[1-(butylamino)-1-oxopropan-2-yl] ethanedithioate
CID 20760689
tert-butyl N-[1-(butylamino)-1-oxopropan-2-yl]carbamate
CID 10824212
2-(butylcarbamothioylamino)-3-methylbutanamide
CID 106344679
N-butyl-2-methylpropanamide;N-tert-butyl-2-methylpropanamide;N,2-dimethylpropanamide;methane;2-methyl-N-propylpropanamide
CID 159998145
1-butyl-3-heptan-2-ylthiourea
CID 19650957
N-tert-butyl-2-[(2-chloroacetyl)amino]propanamide
CID 115879856
2-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 103997677
(2S)-2-[[1-(tert-butylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 107146485

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(butylcarbamothioylamino)propanamide?
The IUPAC name of N-tert-butyl-2-(butylcarbamothioylamino)propanamide (CID 116509924) is N-tert-butyl-2-(butylcarbamothioylamino)propanamide.
What is the SMILES notation for N-tert-butyl-2-(butylcarbamothioylamino)propanamide?
The canonical SMILES for N-tert-butyl-2-(butylcarbamothioylamino)propanamide is CCCCNC(=S)NC(C)C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-(butylcarbamothioylamino)propanamide?
The InChIKey is DBEVSIYXOSLIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3OS/c1-6-7-8-13-11(17)14-9(2)10(16)15-12(3,4)5/h9H,6-8H2,1-5H3,(H,15,16)(H2,13,14,17).
What are the key properties of N-tert-butyl-2-(butylcarbamothioylamino)propanamide?
N-tert-butyl-2-(butylcarbamothioylamino)propanamide has a molecular weight of 259.42 g/mol, XLogP of 1.55, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(butylcarbamothioylamino)propanamide is sourced from PubChem (CID 116509924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).