4-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide

C16H23N3OS — CID 63169493

IUPAC4-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(CN2CCC(N3CCOCC3)C2)cc1
InChIInChI=1S/C16H23N3OS/c17-16(21)14-3-1-13(2-4-14)11-18-6-5-15(12-18)19-7-9-20-10-8-19/h1-4,15H,5-12H2,(H2,17,21)
InChIKeyWHGJVTSEGKRSOF-UHFFFAOYSA-N
MW305.45 g/mol
LogP1.23
Rot. Bonds4

About 4-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide

4-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide (PubChem CID 63169493) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is 4-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name4-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide
PubChem CID63169493
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name4-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide
SMILESNC(=S)c1ccc(CN2CCC(N3CCOCC3)C2)cc1
InChIInChI=1S/C16H23N3OS/c17-16(21)14-3-1-13(2-4-14)11-18-6-5-15(12-18)19-7-9-20-10-8-19/h1-4,15H,5-12H2,(H2,17,21)
InChIKeyWHGJVTSEGKRSOF-UHFFFAOYSA-N
XLogP1.23
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]phenol
CID 82979175
4-[(3-methylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 61227184
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)benzenecarbothioamide
CID 43620397
N'-hydroxy-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 76986935
5-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]furan-2-carboxylic acid
CID 63170170
4-[(3-hydroxypiperidin-1-yl)methyl]benzenecarbothioamide
CID 61434501
2,6-dibromo-4-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]phenol
CID 107740337
4-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 63170241
4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide
CID 43246141
4-[1-(2,3-dihydro-1H-indol-5-ylmethyl)pyrrolidin-3-yl]morpholine
CID 63534593
4-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]pyridine-2-carboximidamide
CID 63882045
4-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)methyl]benzenecarbothioamide
CID 79091401

Frequently Asked Questions

What is the IUPAC name of 4-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 4-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide (CID 63169493) is 4-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 4-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 4-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide is NC(=S)c1ccc(CN2CCC(N3CCOCC3)C2)cc1.
What is the InChIKey of 4-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide?
The InChIKey is WHGJVTSEGKRSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c17-16(21)14-3-1-13(2-4-14)11-18-6-5-15(12-18)19-7-9-20-10-8-19/h1-4,15H,5-12H2,(H2,17,21).
What are the key properties of 4-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide?
4-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide has a molecular weight of 305.45 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-morpholin-4-ylpyrrolidin-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 63169493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).