N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide

C24H25N3OS — CID 3316137

IUPACN-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide
SMILESO=C(NC(=S)Nc1ccc(CN2CCCCC2)cc1)c1cccc2ccccc12
InChIInChI=1S/C24H25N3OS/c28-23(22-10-6-8-19-7-2-3-9-21(19)22)26-24(29)25-20-13-11-18(12-14-20)17-27-15-4-1-5-16-27/h2-3,6-14H,1,4-5,15-17H2,(H2,25,26,28,29)
InChIKeyNCUNJLGXNMXCME-UHFFFAOYSA-N
MW403.55 g/mol
LogP4.95
Rot. Bonds4

About N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide

N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide (PubChem CID 3316137) has the molecular formula C24H25N3OS and a molecular weight of 403.55 g/mol. Its IUPAC name is N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide
PubChem CID3316137
Molecular FormulaC24H25N3OS
Molecular Weight403.55 g/mol
Exact Mass403.17
IUPAC NameN-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide
SMILESO=C(NC(=S)Nc1ccc(CN2CCCCC2)cc1)c1cccc2ccccc12
InChIInChI=1S/C24H25N3OS/c28-23(22-10-6-8-19-7-2-3-9-21(19)22)26-24(29)25-20-13-11-18(12-14-20)17-27-15-4-1-5-16-27/h2-3,6-14H,1,4-5,15-17H2,(H2,25,26,28,29)
InChIKeyNCUNJLGXNMXCME-UHFFFAOYSA-N
XLogP4.95
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 54.95
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-(morpholin-4-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 979219
2-chloro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]benzamide
CID 3306868
N-[(3-chloro-4-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 1333473
3-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 3316135
N-[4-(morpholin-4-ylmethyl)phenyl]naphthalene-1-carboxamide
CID 851463
N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]naphthalene-1-carboxamide
CID 108760742
N-[4-(naphthalene-1-carbonylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide
CID 17109692
N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 6958040
N-[(2-pyrrolidin-1-ylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 1306047
N-[[3-[(2-chlorobenzoyl)amino]phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 1342378
2,2-dimethyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]carbamothioyl]propanamide
CID 925579
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3879741

Frequently Asked Questions

What is the IUPAC name of N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide?
The IUPAC name of N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide (CID 3316137) is N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide is O=C(NC(=S)Nc1ccc(CN2CCCCC2)cc1)c1cccc2ccccc12.
What is the InChIKey of N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide?
The InChIKey is NCUNJLGXNMXCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3OS/c28-23(22-10-6-8-19-7-2-3-9-21(19)22)26-24(29)25-20-13-11-18(12-14-20)17-27-15-4-1-5-16-27/h2-3,6-14H,1,4-5,15-17H2,(H2,25,26,28,29).
What are the key properties of N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide?
N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide has a molecular weight of 403.55 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide is sourced from PubChem (CID 3316137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).