N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide

C22H20ClN3OS — CID 1333473

IUPACN-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide
SMILESO=C(NC(=S)Nc1ccc(N2CCCC2)c(Cl)c1)c1cccc2ccccc12
InChIInChI=1S/C22H20ClN3OS/c23-19-14-16(10-11-20(19)26-12-3-4-13-26)24-22(28)25-21(27)18-9-5-7-15-6-1-2-8-17(15)18/h1-2,5-11,14H,3-4,12-13H2,(H2,24,25,27,28)
InChIKeyKFDNPKXKQYXQAP-UHFFFAOYSA-N
MW409.94 g/mol
LogP5.22
Rot. Bonds3

About N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide

N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide (PubChem CID 1333473) has the molecular formula C22H20ClN3OS and a molecular weight of 409.94 g/mol. Its IUPAC name is N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide
PubChem CID1333473
Molecular FormulaC22H20ClN3OS
Molecular Weight409.94 g/mol
Exact Mass409.10
IUPAC NameN-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide
SMILESO=C(NC(=S)Nc1ccc(N2CCCC2)c(Cl)c1)c1cccc2ccccc12
InChIInChI=1S/C22H20ClN3OS/c23-19-14-16(10-11-20(19)26-12-3-4-13-26)24-22(28)25-21(27)18-9-5-7-15-6-1-2-8-17(15)18/h1-2,5-11,14H,3-4,12-13H2,(H2,24,25,27,28)
InChIKeyKFDNPKXKQYXQAP-UHFFFAOYSA-N
XLogP5.22
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.94
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3879741
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-methoxybenzamide
CID 1009742
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 2006032
N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 1306047
N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 1342378
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-2-nitrobenzamide
CID 1338454
5-chloro-N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3282884
N-[[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3834228
5-chloro-N-(3-chloro-4-piperidin-1-ylphenyl)naphthalene-1-carboxamide
CID 29244386
N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3316137
N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 22777290
N-[(3-chloro-4-piperidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide
CID 2281641

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide?
The IUPAC name of N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide (CID 1333473) is N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide is O=C(NC(=S)Nc1ccc(N2CCCC2)c(Cl)c1)c1cccc2ccccc12.
What is the InChIKey of N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide?
The InChIKey is KFDNPKXKQYXQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3OS/c23-19-14-16(10-11-20(19)26-12-3-4-13-26)24-22(28)25-21(27)18-9-5-7-15-6-1-2-8-17(15)18/h1-2,5-11,14H,3-4,12-13H2,(H2,24,25,27,28).
What are the key properties of N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide?
N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide has a molecular weight of 409.94 g/mol, XLogP of 5.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide is sourced from PubChem (CID 1333473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).