N-(4-carbamothioylphenyl)-3-(3-methoxypyrrolidin-1-yl)propanamide

C15H21N3O2S — CID 103533739

IUPACN-(4-carbamothioylphenyl)-3-(3-methoxypyrrolidin-1-yl)propanamide
SMILESCOC1CCN(CCC(=O)Nc2ccc(C(N)=S)cc2)C1
InChIInChI=1S/C15H21N3O2S/c1-20-13-6-8-18(10-13)9-7-14(19)17-12-4-2-11(3-5-12)15(16)21/h2-5,13H,6-10H2,1H3,(H2,16,21)(H,17,19)
InChIKeyKNPHHYKSAYVHCW-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.37
Rot. Bonds6

About N-(4-carbamothioylphenyl)-3-(3-methoxypyrrolidin-1-yl)propanamide

N-(4-carbamothioylphenyl)-3-(3-methoxypyrrolidin-1-yl)propanamide (PubChem CID 103533739) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is N-(4-carbamothioylphenyl)-3-(3-methoxypyrrolidin-1-yl)propanamide.

Molecular Properties

Compound NameN-(4-carbamothioylphenyl)-3-(3-methoxypyrrolidin-1-yl)propanamide
PubChem CID103533739
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC NameN-(4-carbamothioylphenyl)-3-(3-methoxypyrrolidin-1-yl)propanamide
SMILESCOC1CCN(CCC(=O)Nc2ccc(C(N)=S)cc2)C1
InChIInChI=1S/C15H21N3O2S/c1-20-13-6-8-18(10-13)9-7-14(19)17-12-4-2-11(3-5-12)15(16)21/h2-5,13H,6-10H2,1H3,(H2,16,21)(H,17,19)
InChIKeyKNPHHYKSAYVHCW-UHFFFAOYSA-N
XLogP1.37
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.37
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-(4-carbamothioylphenyl)-3-(4-methylpiperidin-1-yl)propanamide
CID 29046567
N-(3-acetamidophenyl)-3-[(3R)-3-methoxypyrrolidin-1-yl]propanamide
CID 124730854
N-(3-carbamothioylphenyl)-2-(3-methoxypyrrolidin-1-yl)acetamide
CID 103533707
N-(4-carbamothioylphenyl)-3-(2-methylpyrrolidin-1-yl)propanamide
CID 60973340
N-(4-cyanophenyl)-3-(4-methoxypiperidin-1-yl)propanamide
CID 43243966
N-(3-aminophenyl)-4-(3-methoxypyrrolidin-1-yl)butanamide
CID 103530969
N-(3-amino-4-fluorophenyl)-4-(3-methoxypyrrolidin-1-yl)butanamide
CID 103530777
N-(3-amino-4-fluorophenyl)-3-(3-methoxypiperidin-1-yl)propanamide
CID 102956413
N-(4-aminophenyl)-4-(4-methoxypiperidin-1-yl)butanamide
CID 43372575
N-(2,5-difluorophenyl)-3-[(3R)-3-methoxypyrrolidin-1-yl]propanamide
CID 124752804
N-[3-(aminomethyl)phenyl]-3-(3-methoxypiperidin-1-yl)propanamide
CID 102956603
N-(4-aminophenyl)-3-(3-methylpyrrolidin-1-yl)propanamide
CID 61221645

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamothioylphenyl)-3-(3-methoxypyrrolidin-1-yl)propanamide?
The IUPAC name of N-(4-carbamothioylphenyl)-3-(3-methoxypyrrolidin-1-yl)propanamide (CID 103533739) is N-(4-carbamothioylphenyl)-3-(3-methoxypyrrolidin-1-yl)propanamide.
What is the SMILES notation for N-(4-carbamothioylphenyl)-3-(3-methoxypyrrolidin-1-yl)propanamide?
The canonical SMILES for N-(4-carbamothioylphenyl)-3-(3-methoxypyrrolidin-1-yl)propanamide is COC1CCN(CCC(=O)Nc2ccc(C(N)=S)cc2)C1.
What is the InChIKey of N-(4-carbamothioylphenyl)-3-(3-methoxypyrrolidin-1-yl)propanamide?
The InChIKey is KNPHHYKSAYVHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-20-13-6-8-18(10-13)9-7-14(19)17-12-4-2-11(3-5-12)15(16)21/h2-5,13H,6-10H2,1H3,(H2,16,21)(H,17,19).
What are the key properties of N-(4-carbamothioylphenyl)-3-(3-methoxypyrrolidin-1-yl)propanamide?
N-(4-carbamothioylphenyl)-3-(3-methoxypyrrolidin-1-yl)propanamide has a molecular weight of 307.42 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamothioylphenyl)-3-(3-methoxypyrrolidin-1-yl)propanamide is sourced from PubChem (CID 103533739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).