N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide

C22H21N3OS — CID 1306047

IUPACN-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide
SMILESO=C(NC(=S)Nc1ccccc1N1CCCC1)c1cccc2ccccc12
InChIInChI=1S/C22H21N3OS/c26-21(18-11-7-9-16-8-1-2-10-17(16)18)24-22(27)23-19-12-3-4-13-20(19)25-14-5-6-15-25/h1-4,7-13H,5-6,14-15H2,(H2,23,24,26,27)
InChIKeyYAYUEIZNXPKSDV-UHFFFAOYSA-N
MW375.50 g/mol
LogP4.57
Rot. Bonds3

About N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide

N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide (PubChem CID 1306047) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide
PubChem CID1306047
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC NameN-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide
SMILESO=C(NC(=S)Nc1ccccc1N1CCCC1)c1cccc2ccccc12
InChIInChI=1S/C22H21N3OS/c26-21(18-11-7-9-16-8-1-2-10-17(16)18)24-22(27)23-19-12-3-4-13-20(19)25-14-5-6-15-25/h1-4,7-13H,5-6,14-15H2,(H2,23,24,26,27)
InChIKeyYAYUEIZNXPKSDV-UHFFFAOYSA-N
XLogP4.57
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 54.57
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-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17110097
2,3-dichloro-N-[(2-piperidin-1-ylphenyl)carbamothioyl]benzamide
CID 4503106
N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 1333473
N-(5-amino-2-pyrrolidin-1-ylphenyl)naphthalene-1-carboxamide
CID 91675506
4-iodo-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]benzamide
CID 4502371
N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3316137
3-methyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]butanamide
CID 929617
N-[2-(4-methylsulfonylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide
CID 979888
(E)-3-phenyl-N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]prop-2-enamide
CID 1300388
2-methyl-N-[[2-(4-methylpiperidin-1-yl)phenyl]carbamothioyl]benzamide
CID 3890759
2-bromo-N-(naphthalen-1-ylcarbamothioyl)benzamide
CID 4577510
N-[2-(azepan-1-yl)phenyl]-2,3-dimethoxybenzamide
CID 55548838

Frequently Asked Questions

What is the IUPAC name of N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide?
The IUPAC name of N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide (CID 1306047) is N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide is O=C(NC(=S)Nc1ccccc1N1CCCC1)c1cccc2ccccc12.
What is the InChIKey of N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide?
The InChIKey is YAYUEIZNXPKSDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3OS/c26-21(18-11-7-9-16-8-1-2-10-17(16)18)24-22(27)23-19-12-3-4-13-20(19)25-14-5-6-15-25/h1-4,7-13H,5-6,14-15H2,(H2,23,24,26,27).
What are the key properties of N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide?
N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide has a molecular weight of 375.50 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide is sourced from PubChem (CID 1306047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).