N-(3-carbamothioylpentan-3-yl)-3-(oxolan-2-yl)propanamide

C13H24N2O2S — CID 65155302

IUPACN-(3-carbamothioylpentan-3-yl)-3-(oxolan-2-yl)propanamide
SMILESCCC(CC)(NC(=O)CCC1CCCO1)C(N)=S
InChIInChI=1S/C13H24N2O2S/c1-3-13(4-2,12(14)18)15-11(16)8-7-10-6-5-9-17-10/h10H,3-9H2,1-2H3,(H2,14,18)(H,15,16)
InChIKeyKWCJKGBRJUPMSL-UHFFFAOYSA-N
MW272.41 g/mol
LogP1.91
Rot. Bonds7

About N-(3-carbamothioylpentan-3-yl)-3-(oxolan-2-yl)propanamide

N-(3-carbamothioylpentan-3-yl)-3-(oxolan-2-yl)propanamide (PubChem CID 65155302) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is N-(3-carbamothioylpentan-3-yl)-3-(oxolan-2-yl)propanamide.

Molecular Properties

Compound NameN-(3-carbamothioylpentan-3-yl)-3-(oxolan-2-yl)propanamide
PubChem CID65155302
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC NameN-(3-carbamothioylpentan-3-yl)-3-(oxolan-2-yl)propanamide
SMILESCCC(CC)(NC(=O)CCC1CCCO1)C(N)=S
InChIInChI=1S/C13H24N2O2S/c1-3-13(4-2,12(14)18)15-11(16)8-7-10-6-5-9-17-10/h10H,3-9H2,1-2H3,(H2,14,18)(H,15,16)
InChIKeyKWCJKGBRJUPMSL-UHFFFAOYSA-N
XLogP1.91
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 51.91
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

N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)-3-(oxolan-2-yl)propanamide
CID 77057759
N-(1-hydroxy-2-methylbutan-2-yl)-3-(oxan-2-yl)propanamide
CID 64555819
2-carbamothioyl-2-methyl-N-[2-(oxolan-2-yl)ethyl]butanamide
CID 113270597
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-(oxan-2-yl)propanamide
CID 113354475
(2S)-2-methyl-2-[3-[(2S)-oxan-2-yl]propanoylamino]pentanoic acid
CID 95278489
2-carbamothioyl-2-methyl-N-(oxolan-2-ylmethyl)butanamide
CID 114291851
N-(4-amino-4-sulfanylidenebutyl)-3-(oxan-2-yl)propanamide
CID 63952946
N-(2-hydroxy-2-methylpentyl)-3-(oxolan-2-yl)propanamide
CID 113246007
N-(2-hydroxyethyl)-3-(oxolan-2-yl)propanamide
CID 43419593
N-(2-chloropropyl)-3-(oxolan-2-yl)propanamide
CID 114296653
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-3-cyclopentylpropanamide
CID 61121156
N-[(2S)-2-hydroxypropyl]-3-[(2R)-oxolan-2-yl]propanamide
CID 93044550

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamothioylpentan-3-yl)-3-(oxolan-2-yl)propanamide?
The IUPAC name of N-(3-carbamothioylpentan-3-yl)-3-(oxolan-2-yl)propanamide (CID 65155302) is N-(3-carbamothioylpentan-3-yl)-3-(oxolan-2-yl)propanamide.
What is the SMILES notation for N-(3-carbamothioylpentan-3-yl)-3-(oxolan-2-yl)propanamide?
The canonical SMILES for N-(3-carbamothioylpentan-3-yl)-3-(oxolan-2-yl)propanamide is CCC(CC)(NC(=O)CCC1CCCO1)C(N)=S.
What is the InChIKey of N-(3-carbamothioylpentan-3-yl)-3-(oxolan-2-yl)propanamide?
The InChIKey is KWCJKGBRJUPMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-3-13(4-2,12(14)18)15-11(16)8-7-10-6-5-9-17-10/h10H,3-9H2,1-2H3,(H2,14,18)(H,15,16).
What are the key properties of N-(3-carbamothioylpentan-3-yl)-3-(oxolan-2-yl)propanamide?
N-(3-carbamothioylpentan-3-yl)-3-(oxolan-2-yl)propanamide has a molecular weight of 272.41 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamothioylpentan-3-yl)-3-(oxolan-2-yl)propanamide is sourced from PubChem (CID 65155302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).