2-carbamothioyl-N,2-dimethyl-N-(oxan-3-ylmethyl)butanamide

C13H24N2O2S — CID 113270652

IUPAC2-carbamothioyl-N,2-dimethyl-N-(oxan-3-ylmethyl)butanamide
SMILESCCC(C)(C(=O)N(C)CC1CCCOC1)C(N)=S
InChIInChI=1S/C13H24N2O2S/c1-4-13(2,11(14)18)12(16)15(3)8-10-6-5-7-17-9-10/h10H,4-9H2,1-3H3,(H2,14,18)
InChIKeyNXPKIAXXJUGATL-UHFFFAOYSA-N
MW272.41 g/mol
LogP1.57
Rot. Bonds5

About 2-carbamothioyl-N,2-dimethyl-N-(oxan-3-ylmethyl)butanamide

2-carbamothioyl-N,2-dimethyl-N-(oxan-3-ylmethyl)butanamide (PubChem CID 113270652) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is 2-carbamothioyl-N,2-dimethyl-N-(oxan-3-ylmethyl)butanamide.

Molecular Properties

Compound Name2-carbamothioyl-N,2-dimethyl-N-(oxan-3-ylmethyl)butanamide
PubChem CID113270652
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Name2-carbamothioyl-N,2-dimethyl-N-(oxan-3-ylmethyl)butanamide
SMILESCCC(C)(C(=O)N(C)CC1CCCOC1)C(N)=S
InChIInChI=1S/C13H24N2O2S/c1-4-13(2,11(14)18)12(16)15(3)8-10-6-5-7-17-9-10/h10H,4-9H2,1-3H3,(H2,14,18)
InChIKeyNXPKIAXXJUGATL-UHFFFAOYSA-N
XLogP1.57
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N,2-dimethyl-N-(oxan-3-ylmethyl)butanamide
CID 79811911
2-(aminomethyl)-2-ethyl-N-methyl-N-(oxan-3-ylmethyl)butanamide
CID 55227786
1-methyl-1-(oxan-3-ylmethyl)urea
CID 63712445
2-amino-3,3,3-trifluoro-N,2-dimethyl-N-(oxan-3-ylmethyl)propanamide
CID 79812018
2-(aminomethyl)-N-methyl-N-(oxan-3-ylmethyl)-2-propylpentanamide
CID 63711195
3-amino-N,3-dimethyl-N-(oxan-3-ylmethyl)butanamide
CID 64677670
2-(4-aminophenyl)-N,2-dimethyl-N-(oxan-3-ylmethyl)propanamide
CID 80555110
2-carbamothioyl-N,2-dimethyl-N-(oxan-4-yl)butanamide
CID 113270518
N-(2-amino-2-sulfanylideneethyl)-N'-methyl-N'-(oxan-3-ylmethyl)oxamide
CID 63707704
3-amino-N-methyl-N-(oxan-3-ylmethyl)propanamide
CID 63712787
2-carbamothioyl-N-(cyclopentylmethyl)-2-ethyl-N-methylbutanamide
CID 63657952
ethyl 4-[methyl(oxan-3-ylmethyl)amino]-4-oxobutanoate
CID 63717734

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-N,2-dimethyl-N-(oxan-3-ylmethyl)butanamide?
The IUPAC name of 2-carbamothioyl-N,2-dimethyl-N-(oxan-3-ylmethyl)butanamide (CID 113270652) is 2-carbamothioyl-N,2-dimethyl-N-(oxan-3-ylmethyl)butanamide.
What is the SMILES notation for 2-carbamothioyl-N,2-dimethyl-N-(oxan-3-ylmethyl)butanamide?
The canonical SMILES for 2-carbamothioyl-N,2-dimethyl-N-(oxan-3-ylmethyl)butanamide is CCC(C)(C(=O)N(C)CC1CCCOC1)C(N)=S.
What is the InChIKey of 2-carbamothioyl-N,2-dimethyl-N-(oxan-3-ylmethyl)butanamide?
The InChIKey is NXPKIAXXJUGATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-4-13(2,11(14)18)12(16)15(3)8-10-6-5-7-17-9-10/h10H,4-9H2,1-3H3,(H2,14,18).
What are the key properties of 2-carbamothioyl-N,2-dimethyl-N-(oxan-3-ylmethyl)butanamide?
2-carbamothioyl-N,2-dimethyl-N-(oxan-3-ylmethyl)butanamide has a molecular weight of 272.41 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N,2-dimethyl-N-(oxan-3-ylmethyl)butanamide is sourced from PubChem (CID 113270652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).