N-(3-carbamothioylphenyl)-2-(3-methoxypyrrolidin-1-yl)acetamide

C14H19N3O2S — CID 103533707

IUPACN-(3-carbamothioylphenyl)-2-(3-methoxypyrrolidin-1-yl)acetamide
SMILESCOC1CCN(CC(=O)Nc2cccc(C(N)=S)c2)C1
InChIInChI=1S/C14H19N3O2S/c1-19-12-5-6-17(8-12)9-13(18)16-11-4-2-3-10(7-11)14(15)20/h2-4,7,12H,5-6,8-9H2,1H3,(H2,15,20)(H,16,18)
InChIKeyWNYOACDHVYTRNH-UHFFFAOYSA-N
MW293.39 g/mol
LogP0.98
Rot. Bonds5

About N-(3-carbamothioylphenyl)-2-(3-methoxypyrrolidin-1-yl)acetamide

N-(3-carbamothioylphenyl)-2-(3-methoxypyrrolidin-1-yl)acetamide (PubChem CID 103533707) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is N-(3-carbamothioylphenyl)-2-(3-methoxypyrrolidin-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-carbamothioylphenyl)-2-(3-methoxypyrrolidin-1-yl)acetamide
PubChem CID103533707
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC NameN-(3-carbamothioylphenyl)-2-(3-methoxypyrrolidin-1-yl)acetamide
SMILESCOC1CCN(CC(=O)Nc2cccc(C(N)=S)c2)C1
InChIInChI=1S/C14H19N3O2S/c1-19-12-5-6-17(8-12)9-13(18)16-11-4-2-3-10(7-11)14(15)20/h2-4,7,12H,5-6,8-9H2,1H3,(H2,15,20)(H,16,18)
InChIKeyWNYOACDHVYTRNH-UHFFFAOYSA-N
XLogP0.98
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-carbamothioylphenyl)-2-piperidin-1-ylacetamide
CID 24691128
N-(4-carbamothioylphenyl)-3-(3-methoxypyrrolidin-1-yl)propanamide
CID 103533739
N-(3-carbamothioylphenyl)-2-(2-methylpiperidin-1-yl)acetamide
CID 24709451
N-(3-acetamidophenyl)-3-[(3R)-3-methoxypyrrolidin-1-yl]propanamide
CID 124730854
N-(3-aminophenyl)-4-(3-methoxypyrrolidin-1-yl)butanamide
CID 103530969
N-(3-carbamothioylphenyl)-3-methoxypropanamide
CID 24705451
N-(3-carbamothioylphenyl)-2-(1,4-thiazepan-4-yl)acetamide
CID 61419450
N-(4-cyanophenyl)-2-(3-methoxypyrrolidin-1-yl)acetamide
CID 103533438
N-(3-acetylphenyl)-2-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]acetamide
CID 79410437
N-(3-acetylphenyl)-2-[3-(methylamino)pyrrolidin-1-yl]acetamide
CID 81493231
N-(3-carbamothioylphenyl)-2-(5-oxo-1,4-diazepan-1-yl)acetamide
CID 63002679
3-[[2-(azepan-1-yl)acetyl]amino]benzamide
CID 54814769

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamothioylphenyl)-2-(3-methoxypyrrolidin-1-yl)acetamide?
The IUPAC name of N-(3-carbamothioylphenyl)-2-(3-methoxypyrrolidin-1-yl)acetamide (CID 103533707) is N-(3-carbamothioylphenyl)-2-(3-methoxypyrrolidin-1-yl)acetamide.
What is the SMILES notation for N-(3-carbamothioylphenyl)-2-(3-methoxypyrrolidin-1-yl)acetamide?
The canonical SMILES for N-(3-carbamothioylphenyl)-2-(3-methoxypyrrolidin-1-yl)acetamide is COC1CCN(CC(=O)Nc2cccc(C(N)=S)c2)C1.
What is the InChIKey of N-(3-carbamothioylphenyl)-2-(3-methoxypyrrolidin-1-yl)acetamide?
The InChIKey is WNYOACDHVYTRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-19-12-5-6-17(8-12)9-13(18)16-11-4-2-3-10(7-11)14(15)20/h2-4,7,12H,5-6,8-9H2,1H3,(H2,15,20)(H,16,18).
What are the key properties of N-(3-carbamothioylphenyl)-2-(3-methoxypyrrolidin-1-yl)acetamide?
N-(3-carbamothioylphenyl)-2-(3-methoxypyrrolidin-1-yl)acetamide has a molecular weight of 293.39 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamothioylphenyl)-2-(3-methoxypyrrolidin-1-yl)acetamide is sourced from PubChem (CID 103533707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).