3-methyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]butanamide

C16H23N3OS — CID 929617

IUPAC3-methyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]butanamide
SMILESCC(C)CC(=O)NC(=S)Nc1ccccc1N1CCCC1
InChIInChI=1S/C16H23N3OS/c1-12(2)11-15(20)18-16(21)17-13-7-3-4-8-14(13)19-9-5-6-10-19/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H2,17,18,20,21)
InChIKeyUUOFTNXOMNHBLO-UHFFFAOYSA-N
MW305.45 g/mol
LogP3.15
Rot. Bonds4

About 3-methyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]butanamide

3-methyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]butanamide (PubChem CID 929617) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 3-methyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]butanamide.

Molecular Properties

Compound Name3-methyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]butanamide
PubChem CID929617
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name3-methyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]butanamide
SMILESCC(C)CC(=O)NC(=S)Nc1ccccc1N1CCCC1
InChIInChI=1S/C16H23N3OS/c1-12(2)11-15(20)18-16(21)17-13-7-3-4-8-14(13)19-9-5-6-10-19/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H2,17,18,20,21)
InChIKeyUUOFTNXOMNHBLO-UHFFFAOYSA-N
XLogP3.15
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 53.15
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

2-(4-methylphenoxy)-N-[(2-piperidin-1-ylphenyl)carbamothioyl]acetamide
CID 4503314
3-methyl-N-[(2-propan-2-ylphenyl)carbamothioyl]butanamide
CID 17094034
(E)-3-phenyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide
CID 1300388
N-[[2-(4-acetylpiperazin-1-yl)phenyl]carbamothioyl]butanamide
CID 2996595
N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 1306047
2-(2,4-dimethylphenoxy)-N-[(2-piperidin-1-ylphenyl)carbamothioyl]acetamide
CID 4503461
N-(2-piperidin-1-ylphenyl)propanamide
CID 960826
4-iodo-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 4502371
2-methoxy-N-(2-piperidin-1-ylphenyl)propanamide
CID 47300267
2-methyl-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide
CID 17100668
N-[[2-(4-methylpiperazin-4-ium-1-yl)phenyl]carbamothioyl]pentanamide
CID 2302022
N-[[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methylbutanamide
CID 5041577

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]butanamide?
The IUPAC name of 3-methyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]butanamide (CID 929617) is 3-methyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]butanamide.
What is the SMILES notation for 3-methyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]butanamide?
The canonical SMILES for 3-methyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]butanamide is CC(C)CC(=O)NC(=S)Nc1ccccc1N1CCCC1.
What is the InChIKey of 3-methyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]butanamide?
The InChIKey is UUOFTNXOMNHBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-12(2)11-15(20)18-16(21)17-13-7-3-4-8-14(13)19-9-5-6-10-19/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H2,17,18,20,21).
What are the key properties of 3-methyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]butanamide?
3-methyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]butanamide has a molecular weight of 305.45 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]butanamide is sourced from PubChem (CID 929617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).