2-(butylcarbamothioylamino)-N-(2-methylpropyl)propanamide

C12H25N3OS — CID 116509936

IUPAC2-(butylcarbamothioylamino)-N-(2-methylpropyl)propanamide
SMILESCCCCNC(=S)NC(C)C(=O)NCC(C)C
InChIInChI=1S/C12H25N3OS/c1-5-6-7-13-12(17)15-10(4)11(16)14-8-9(2)3/h9-10H,5-8H2,1-4H3,(H,14,16)(H2,13,15,17)
InChIKeyHHRCGLIJPQRRQS-UHFFFAOYSA-N
MW259.42 g/mol
LogP1.41
Rot. Bonds7

About 2-(butylcarbamothioylamino)-N-(2-methylpropyl)propanamide

2-(butylcarbamothioylamino)-N-(2-methylpropyl)propanamide (PubChem CID 116509936) has the molecular formula C12H25N3OS and a molecular weight of 259.42 g/mol. Its IUPAC name is 2-(butylcarbamothioylamino)-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-(butylcarbamothioylamino)-N-(2-methylpropyl)propanamide
PubChem CID116509936
Molecular FormulaC12H25N3OS
Molecular Weight259.42 g/mol
Exact Mass259.17
IUPAC Name2-(butylcarbamothioylamino)-N-(2-methylpropyl)propanamide
SMILESCCCCNC(=S)NC(C)C(=O)NCC(C)C
InChIInChI=1S/C12H25N3OS/c1-5-6-7-13-12(17)15-10(4)11(16)14-8-9(2)3/h9-10H,5-8H2,1-4H3,(H,14,16)(H2,13,15,17)
InChIKeyHHRCGLIJPQRRQS-UHFFFAOYSA-N
XLogP1.41
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 51.41
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

N-tert-butyl-2-(butylcarbamothioylamino)propanamide
CID 116509924
N-(2-methylpropyl)-2-(propan-2-ylcarbamoylamino)propanamide
CID 116657699
1-decyl-3-propan-2-ylthiourea
CID 17268723
[1-(butylamino)-1-oxopropan-2-yl] ethanedithioate
CID 20760689
2-(butylcarbamothioylamino)-3-methylbutanamide
CID 106344679
1-butyl-3-heptan-2-ylthiourea
CID 19650957
2-(methylcarbamoylamino)-N-(2-methylpropyl)propanamide
CID 116657715
N-(2-methylpropyl)-2-(pentan-2-ylamino)propanamide
CID 43087379
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]propanamide;hydrobromide
CID 18600444
2-methyl-N-[1-oxo-1-(propylamino)propan-2-yl]propanamide
CID 60659584
N-ethyl-2-(propan-2-ylcarbamothioylamino)propanamide
CID 115573098
2-[[1-(butylamino)-1-oxopropan-2-yl]amino]-N-ethylpropanamide
CID 60722434

Frequently Asked Questions

What is the IUPAC name of 2-(butylcarbamothioylamino)-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-(butylcarbamothioylamino)-N-(2-methylpropyl)propanamide (CID 116509936) is 2-(butylcarbamothioylamino)-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-(butylcarbamothioylamino)-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-(butylcarbamothioylamino)-N-(2-methylpropyl)propanamide is CCCCNC(=S)NC(C)C(=O)NCC(C)C.
What is the InChIKey of 2-(butylcarbamothioylamino)-N-(2-methylpropyl)propanamide?
The InChIKey is HHRCGLIJPQRRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3OS/c1-5-6-7-13-12(17)15-10(4)11(16)14-8-9(2)3/h9-10H,5-8H2,1-4H3,(H,14,16)(H2,13,15,17).
What are the key properties of 2-(butylcarbamothioylamino)-N-(2-methylpropyl)propanamide?
2-(butylcarbamothioylamino)-N-(2-methylpropyl)propanamide has a molecular weight of 259.42 g/mol, XLogP of 1.41, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylcarbamothioylamino)-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 116509936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).