2-carbamothioyl-N-[(1-methoxycyclobutyl)methyl]-3-methylbutanamide

C12H22N2O2S — CID 114119373

IUPAC2-carbamothioyl-N-[(1-methoxycyclobutyl)methyl]-3-methylbutanamide
SMILESCOC1(CNC(=O)C(C(N)=S)C(C)C)CCC1
InChIInChI=1S/C12H22N2O2S/c1-8(2)9(10(13)17)11(15)14-7-12(16-3)5-4-6-12/h8-9H,4-7H2,1-3H3,(H2,13,17)(H,14,15)
InChIKeyXVLHGMNGYXJLRV-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.23
Rot. Bonds6

About 2-carbamothioyl-N-[(1-methoxycyclobutyl)methyl]-3-methylbutanamide

2-carbamothioyl-N-[(1-methoxycyclobutyl)methyl]-3-methylbutanamide (PubChem CID 114119373) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 2-carbamothioyl-N-[(1-methoxycyclobutyl)methyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-carbamothioyl-N-[(1-methoxycyclobutyl)methyl]-3-methylbutanamide
PubChem CID114119373
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name2-carbamothioyl-N-[(1-methoxycyclobutyl)methyl]-3-methylbutanamide
SMILESCOC1(CNC(=O)C(C(N)=S)C(C)C)CCC1
InChIInChI=1S/C12H22N2O2S/c1-8(2)9(10(13)17)11(15)14-7-12(16-3)5-4-6-12/h8-9H,4-7H2,1-3H3,(H2,13,17)(H,14,15)
InChIKeyXVLHGMNGYXJLRV-UHFFFAOYSA-N
XLogP1.23
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.23
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

ethyl 2-[(1-methoxycyclobutyl)methylcarbamoyl]-3,3-dimethylbutanoate
CID 104918410
2-(N'-hydroxycarbamimidoyl)-N-[(3-methoxyoxolan-3-yl)methyl]-3-methylbutanamide
CID 104764646
2-carbamothioyl-3-methyl-N-(3-methyl-2-propan-2-ylbutyl)butanamide
CID 102906212
2-carbamothioyl-N-(2,2-difluoroethyl)-3-methylbutanamide
CID 115407171
2-carbamothioyl-3-methyl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]butanamide
CID 79362463
2-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(1-methylcyclopentyl)methyl]butanamide
CID 63831085
2-carbamothioyl-3-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]butanamide
CID 114139141
2-carbamothioyl-N-(2,2-dimethylbutyl)-3-methylbutanamide
CID 103461803
2-carbamothioyl-3-methyl-N-[(3-methylcyclohexyl)methyl]butanamide
CID 114130331
2-carbamothioyl-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]butanamide
CID 114138111
2-carbamothioyl-N-[2-[cyclopropyl(methyl)amino]ethyl]-3-methylbutanamide
CID 55139681
2-carbamothioyl-3-methyl-N-(5,5,5-trifluoropentyl)butanamide
CID 115519819

Frequently Asked Questions

What is the IUPAC name of 2-carbamothioyl-N-[(1-methoxycyclobutyl)methyl]-3-methylbutanamide?
The IUPAC name of 2-carbamothioyl-N-[(1-methoxycyclobutyl)methyl]-3-methylbutanamide (CID 114119373) is 2-carbamothioyl-N-[(1-methoxycyclobutyl)methyl]-3-methylbutanamide.
What is the SMILES notation for 2-carbamothioyl-N-[(1-methoxycyclobutyl)methyl]-3-methylbutanamide?
The canonical SMILES for 2-carbamothioyl-N-[(1-methoxycyclobutyl)methyl]-3-methylbutanamide is COC1(CNC(=O)C(C(N)=S)C(C)C)CCC1.
What is the InChIKey of 2-carbamothioyl-N-[(1-methoxycyclobutyl)methyl]-3-methylbutanamide?
The InChIKey is XVLHGMNGYXJLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-8(2)9(10(13)17)11(15)14-7-12(16-3)5-4-6-12/h8-9H,4-7H2,1-3H3,(H2,13,17)(H,14,15).
What are the key properties of 2-carbamothioyl-N-[(1-methoxycyclobutyl)methyl]-3-methylbutanamide?
2-carbamothioyl-N-[(1-methoxycyclobutyl)methyl]-3-methylbutanamide has a molecular weight of 258.39 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamothioyl-N-[(1-methoxycyclobutyl)methyl]-3-methylbutanamide is sourced from PubChem (CID 114119373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).