N-(3-carbamothioylphenyl)-4-(2-oxopyrrolidin-1-yl)butanamide

C15H19N3O2S — CID 29298836

IUPACN-(3-carbamothioylphenyl)-4-(2-oxopyrrolidin-1-yl)butanamide
SMILESNC(=S)c1cccc(NC(=O)CCCN2CCCC2=O)c1
InChIInChI=1S/C15H19N3O2S/c16-15(21)11-4-1-5-12(10-11)17-13(19)6-2-8-18-9-3-7-14(18)20/h1,4-5,10H,2-3,6-9H2,(H2,16,21)(H,17,19)
InChIKeyQGIVIRJSHYEAIG-UHFFFAOYSA-N
MW305.40 g/mol
LogP1.66
Rot. Bonds6

About N-(3-carbamothioylphenyl)-4-(2-oxopyrrolidin-1-yl)butanamide

N-(3-carbamothioylphenyl)-4-(2-oxopyrrolidin-1-yl)butanamide (PubChem CID 29298836) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is N-(3-carbamothioylphenyl)-4-(2-oxopyrrolidin-1-yl)butanamide.

Molecular Properties

Compound NameN-(3-carbamothioylphenyl)-4-(2-oxopyrrolidin-1-yl)butanamide
PubChem CID29298836
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC NameN-(3-carbamothioylphenyl)-4-(2-oxopyrrolidin-1-yl)butanamide
SMILESNC(=S)c1cccc(NC(=O)CCCN2CCCC2=O)c1
InChIInChI=1S/C15H19N3O2S/c16-15(21)11-4-1-5-12(10-11)17-13(19)6-2-8-18-9-3-7-14(18)20/h1,4-5,10H,2-3,6-9H2,(H2,16,21)(H,17,19)
InChIKeyQGIVIRJSHYEAIG-UHFFFAOYSA-N
XLogP1.66
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.66
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-(4-carbamothioylphenyl)-4-(2-oxopyrrolidin-1-yl)butanamide
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N-(3-acetylphenyl)-2-(2-oxopyrrolidin-1-yl)acetamide
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3-[3-(2-oxopiperidin-1-yl)propoxy]benzenecarbothioamide
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CID 30482762
N-(2-carbamothioylphenyl)-3-(2-oxopyrrolidin-1-yl)propanamide
CID 24698981
N-(3-carbamothioylphenyl)-3-pyrazol-1-ylpropanamide
CID 24703120
N-(3-carbamothioylphenyl)-4-propoxybutanamide
CID 43248092
N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]hexanamide
CID 37359459
N-(3-carbamothioylphenyl)-3-methoxypropanamide
CID 24705451
N-(3-carbamothioylphenyl)-3-(3-hydroxy-3-methylpyrrolidin-1-yl)propanamide
CID 103356209

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamothioylphenyl)-4-(2-oxopyrrolidin-1-yl)butanamide?
The IUPAC name of N-(3-carbamothioylphenyl)-4-(2-oxopyrrolidin-1-yl)butanamide (CID 29298836) is N-(3-carbamothioylphenyl)-4-(2-oxopyrrolidin-1-yl)butanamide.
What is the SMILES notation for N-(3-carbamothioylphenyl)-4-(2-oxopyrrolidin-1-yl)butanamide?
The canonical SMILES for N-(3-carbamothioylphenyl)-4-(2-oxopyrrolidin-1-yl)butanamide is NC(=S)c1cccc(NC(=O)CCCN2CCCC2=O)c1.
What is the InChIKey of N-(3-carbamothioylphenyl)-4-(2-oxopyrrolidin-1-yl)butanamide?
The InChIKey is QGIVIRJSHYEAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c16-15(21)11-4-1-5-12(10-11)17-13(19)6-2-8-18-9-3-7-14(18)20/h1,4-5,10H,2-3,6-9H2,(H2,16,21)(H,17,19).
What are the key properties of N-(3-carbamothioylphenyl)-4-(2-oxopyrrolidin-1-yl)butanamide?
N-(3-carbamothioylphenyl)-4-(2-oxopyrrolidin-1-yl)butanamide has a molecular weight of 305.40 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamothioylphenyl)-4-(2-oxopyrrolidin-1-yl)butanamide is sourced from PubChem (CID 29298836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).