N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide

C24H25ClN4OS — CID 3879741

IUPACN-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
SMILESCCN1CCN(c2ccc(NC(=S)NC(=O)c3cccc4ccccc34)cc2Cl)CC1
InChIInChI=1S/C24H25ClN4OS/c1-2-28-12-14-29(15-13-28)22-11-10-18(16-21(22)25)26-24(31)27-23(30)20-9-5-7-17-6-3-4-8-19(17)20/h3-11,16H,2,12-15H2,1H3,(H2,26,27,30,31)
InChIKeyBQMBUSMHUCCNCA-UHFFFAOYSA-N
MW453.01 g/mol
LogP4.76
Rot. Bonds4

About N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide

N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide (PubChem CID 3879741) has the molecular formula C24H25ClN4OS and a molecular weight of 453.01 g/mol. Its IUPAC name is N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
PubChem CID3879741
Molecular FormulaC24H25ClN4OS
Molecular Weight453.01 g/mol
Exact Mass452.14
IUPAC NameN-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
SMILESCCN1CCN(c2ccc(NC(=S)NC(=O)c3cccc4ccccc34)cc2Cl)CC1
InChIInChI=1S/C24H25ClN4OS/c1-2-28-12-14-29(15-13-28)22-11-10-18(16-21(22)25)26-24(31)27-23(30)20-9-5-7-17-6-3-4-8-19(17)20/h3-11,16H,2,12-15H2,1H3,(H2,26,27,30,31)
InChIKeyBQMBUSMHUCCNCA-UHFFFAOYSA-N
XLogP4.76
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.01
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 1333473
N-[[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3834228
4-tert-butyl-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3991845
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methylpropanamide
CID 1395560
5-bromo-N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 4272270
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]-3-propan-2-yloxybenzamide
CID 4303430
5-chloro-N-[[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3282884
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-methylbenzamide
CID 17109997
N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-2-iodobenzamide
CID 17317556
4-bromo-N-[[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]-3-methoxynaphthalene-2-carboxamide
CID 17317589
N-[[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]carbamothioyl]-2-fluorobenzamide
CID 22780176
N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 22777290

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide?
The IUPAC name of N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide (CID 3879741) is N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide is CCN1CCN(c2ccc(NC(=S)NC(=O)c3cccc4ccccc34)cc2Cl)CC1.
What is the InChIKey of N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide?
The InChIKey is BQMBUSMHUCCNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4OS/c1-2-28-12-14-29(15-13-28)22-11-10-18(16-21(22)25)26-24(31)27-23(30)20-9-5-7-17-6-3-4-8-19(17)20/h3-11,16H,2,12-15H2,1H3,(H2,26,27,30,31).
What are the key properties of N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide?
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide has a molecular weight of 453.01 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide is sourced from PubChem (CID 3879741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).