2-carbamothioyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylbutanamide

C13H27N3OS — CID 113270438

IUPAC2-carbamothioyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylbutanamide
SMILESCCC(C)(C(=O)NCC(C)(C)CN(C)C)C(N)=S
InChIInChI=1S/C13H27N3OS/c1-7-13(4,10(14)18)11(17)15-8-12(2,3)9-16(5)6/h7-9H2,1-6H3,(H2,14,18)(H,15,17)
InChIKeyHKJIKQGXGWFTJC-UHFFFAOYSA-N
MW273.45 g/mol
LogP1.39
Rot. Bonds7

About 2-carbamothioyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylbutanamide

2-carbamothioyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylbutanamide (PubChem CID 113270438) has the molecular formula C13H27N3OS and a molecular weight of 273.45 g/mol. Its IUPAC name is 2-carbamothioyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylbutanamide.

Molecular Properties

Compound Name2-carbamothioyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylbutanamide
PubChem CID113270438
Molecular FormulaC13H27N3OS
Molecular Weight273.45 g/mol
Exact Mass273.19
IUPAC Name2-carbamothioyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylbutanamide
SMILESCCC(C)(C(=O)NCC(C)(C)CN(C)C)C(N)=S
InChIInChI=1S/C13H27N3OS/c1-7-13(4,10(14)18)11(17)15-8-12(2,3)9-16(5)6/h7-9H2,1-6H3,(H2,14,18)(H,15,17)
InChIKeyHKJIKQGXGWFTJC-UHFFFAOYSA-N
XLogP1.39
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.45
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-carbamothioyl-N-(2,2-dimethylbutyl)-2-methylbutanamide
CID 103461801
2-carbamothioyl-N-[2-(dimethylamino)-2-oxoethyl]-2-methylbutanamide
CID 114291927
2-amino-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylpropanamide;dihydrochloride
CID 119828440
N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-(ethylamino)-2-methylpropanamide
CID 62832837
3-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-2,2-dimethyl-3-oxopropanoic acid
CID 82812631
N-[3-(dimethylamino)-2,2-dimethylpropyl]propanamide
CID 59842400
2-carbamothioyl-N-decyl-2-methylbutanamide
CID 114292426
2-carbamothioyl-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide
CID 106035423
3-[3-(dimethylamino)-2,2-dimethylpropyl]-1,1-diethylurea
CID 104624160
2-carbamothioyl-2-methyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide
CID 113270513
2-carbamothioyl-N-[2-(2-methoxyethoxy)ethyl]-2-methylbutanamide
CID 113270602
2-carbamothioyl-N-[(1-ethylcyclopentyl)methyl]-2-methylbutanamide
CID 114125492

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylbutanamide?
The IUPAC name of 2-carbamothioyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylbutanamide (CID 113270438) is 2-carbamothioyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylbutanamide.
What is the SMILES notation for 2-carbamothioyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylbutanamide?
The canonical SMILES for 2-carbamothioyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylbutanamide is CCC(C)(C(=O)NCC(C)(C)CN(C)C)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylbutanamide?
The InChIKey is HKJIKQGXGWFTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3OS/c1-7-13(4,10(14)18)11(17)15-8-12(2,3)9-16(5)6/h7-9H2,1-6H3,(H2,14,18)(H,15,17).
What are the key properties of 2-carbamothioyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylbutanamide?
2-carbamothioyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylbutanamide has a molecular weight of 273.45 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylbutanamide is sourced from PubChem (CID 113270438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).