2-carbamothioyl-N-[3-(cyclopropylamino)-3-oxopropyl]-2-methylbutanamide

C12H21N3O2S — CID 114292411

IUPAC2-carbamothioyl-N-[3-(cyclopropylamino)-3-oxopropyl]-2-methylbutanamide
SMILESCCC(C)(C(=O)NCCC(=O)NC1CC1)C(N)=S
InChIInChI=1S/C12H21N3O2S/c1-3-12(2,10(13)18)11(17)14-7-6-9(16)15-8-4-5-8/h8H,3-7H2,1-2H3,(H2,13,18)(H,14,17)(H,15,16)
InChIKeyIKMCJKPGXUQBJQ-UHFFFAOYSA-N
MW271.39 g/mol
LogP0.47
Rot. Bonds7

About 2-carbamothioyl-N-[3-(cyclopropylamino)-3-oxopropyl]-2-methylbutanamide

2-carbamothioyl-N-[3-(cyclopropylamino)-3-oxopropyl]-2-methylbutanamide (PubChem CID 114292411) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 2-carbamothioyl-N-[3-(cyclopropylamino)-3-oxopropyl]-2-methylbutanamide.

Molecular Properties

Compound Name2-carbamothioyl-N-[3-(cyclopropylamino)-3-oxopropyl]-2-methylbutanamide
PubChem CID114292411
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name2-carbamothioyl-N-[3-(cyclopropylamino)-3-oxopropyl]-2-methylbutanamide
SMILESCCC(C)(C(=O)NCCC(=O)NC1CC1)C(N)=S
InChIInChI=1S/C12H21N3O2S/c1-3-12(2,10(13)18)11(17)14-7-6-9(16)15-8-4-5-8/h8H,3-7H2,1-2H3,(H2,13,18)(H,14,17)(H,15,16)
InChIKeyIKMCJKPGXUQBJQ-UHFFFAOYSA-N
XLogP0.47
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[3-(cyclopropylamino)-3-oxopropyl]-2,2-dimethyl-3-sulfanylidenepropanamide
CID 79401014
2-carbamothioyl-N-(2-cyclopentylethyl)-2-methylbutanamide
CID 113270525
2-carbamothioyl-2-methyl-N-(4-propylcyclohexyl)butanamide
CID 114292084
2-carbamothioyl-2-methyl-N-(oxolan-2-ylmethyl)butanamide
CID 114291851
2-amino-N-[3-(cyclopropylamino)-3-oxopropyl]-2-phenylpropanamide
CID 79401075
tert-butyl N-[3-(cyclopropylamino)-3-oxopropyl]carbamate
CID 24688554
3-(cyclopropylamino)-N-[4-(2-methylbutan-2-yl)cyclohexyl]propanamide
CID 60867060
2-carbamothioyl-N-(3,5-dimethylcyclohexyl)-2-methylbutanamide
CID 114292362
3-[[2-(tert-butylamino)acetyl]amino]-N-cyclopropylpropanamide
CID 79400913
2-[[3-(cyclopropylamino)-3-oxopropyl]carbamoylamino]-2-ethylbutanoic acid
CID 79804588
2-carbamothioyl-N-[2-(2-methoxyethoxy)ethyl]-2-methylbutanamide
CID 113270602
N-cyclopropyl-4-(ethylcarbamothioylamino)butanamide
CID 115583406

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-N-[3-(cyclopropylamino)-3-oxopropyl]-2-methylbutanamide?
The IUPAC name of 2-carbamothioyl-N-[3-(cyclopropylamino)-3-oxopropyl]-2-methylbutanamide (CID 114292411) is 2-carbamothioyl-N-[3-(cyclopropylamino)-3-oxopropyl]-2-methylbutanamide.
What is the SMILES notation for 2-carbamothioyl-N-[3-(cyclopropylamino)-3-oxopropyl]-2-methylbutanamide?
The canonical SMILES for 2-carbamothioyl-N-[3-(cyclopropylamino)-3-oxopropyl]-2-methylbutanamide is CCC(C)(C(=O)NCCC(=O)NC1CC1)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N-[3-(cyclopropylamino)-3-oxopropyl]-2-methylbutanamide?
The InChIKey is IKMCJKPGXUQBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-3-12(2,10(13)18)11(17)14-7-6-9(16)15-8-4-5-8/h8H,3-7H2,1-2H3,(H2,13,18)(H,14,17)(H,15,16).
What are the key properties of 2-carbamothioyl-N-[3-(cyclopropylamino)-3-oxopropyl]-2-methylbutanamide?
2-carbamothioyl-N-[3-(cyclopropylamino)-3-oxopropyl]-2-methylbutanamide has a molecular weight of 271.39 g/mol, XLogP of 0.47, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N-[3-(cyclopropylamino)-3-oxopropyl]-2-methylbutanamide is sourced from PubChem (CID 114292411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).