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

C23H24N3O2S+ — CID 6958040

IUPACN-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide
SMILESO=C(NC(=S)Nc1ccc(C[NH+]2CCOCC2)cc1)c1cccc2ccccc12
InChIInChI=1S/C23H23N3O2S/c27-22(21-7-3-5-18-4-1-2-6-20(18)21)25-23(29)24-19-10-8-17(9-11-19)16-26-12-14-28-15-13-26/h1-11H,12-16H2,(H2,24,25,27,29)/p+1
InChIKeyHWKCPKJRSZIINX-UHFFFAOYSA-O
MW406.53 g/mol
LogP2.38
Rot. Bonds4

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

N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide (PubChem CID 6958040) has the molecular formula C23H24N3O2S+ and a molecular weight of 406.53 g/mol. Its IUPAC name is N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide
PubChem CID6958040
Molecular FormulaC23H24N3O2S+
Molecular Weight406.53 g/mol
Exact Mass406.16
IUPAC NameN-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide
SMILESO=C(NC(=S)Nc1ccc(C[NH+]2CCOCC2)cc1)c1cccc2ccccc12
InChIInChI=1S/C23H23N3O2S/c27-22(21-7-3-5-18-4-1-2-6-20(18)21)25-23(29)24-19-10-8-17(9-11-19)16-26-12-14-28-15-13-26/h1-11H,12-16H2,(H2,24,25,27,29)/p+1
InChIKeyHWKCPKJRSZIINX-UHFFFAOYSA-O
XLogP2.38
TPSA54.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.38
H-Bond Donors ≤ 53
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
N-[[4-(piperidin-1-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 3316137
N-[4-(morpholin-4-ium-4-ylmethyl)phenyl]naphthalene-2-carboxamide
CID 6949963
N-[4-(naphthalene-1-carbonylcarbamothioylamino)phenyl]-1-benzofuran-2-carboxamide
CID 17109692
4-butoxy-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 7312503
N-[(3,4-dimethylphenyl)carbamothioyl]naphthalene-1-carboxamide
CID 882008
N-[(4-chloro-3-nitrophenyl)carbamothioyl]naphthalene-1-carboxamide
CID 1342144
N-[[4-(1,3-benzothiazol-2-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 54859148
(E)-3-(2,4-dichlorophenyl)-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]prop-2-enamide
CID 2041498
N-[(3-bromophenyl)carbamothioyl]naphthalene-1-carboxamide
CID 4197624
N-[4-(morpholin-4-ylmethyl)phenyl]naphthalene-1-carboxamide
CID 851463
3-fluoro-N-[4-(morpholin-4-ium-4-ylmethyl)phenyl]benzamide
CID 6949966

Frequently Asked Questions

What is the IUPAC name of N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide?
The IUPAC name of N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide (CID 6958040) is N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide.
What is the SMILES notation for N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide?
The canonical SMILES for N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide is O=C(NC(=S)Nc1ccc(C[NH+]2CCOCC2)cc1)c1cccc2ccccc12.
What is the InChIKey of N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide?
The InChIKey is HWKCPKJRSZIINX-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H23N3O2S/c27-22(21-7-3-5-18-4-1-2-6-20(18)21)25-23(29)24-19-10-8-17(9-11-19)16-26-12-14-28-15-13-26/h1-11H,12-16H2,(H2,24,25,27,29)/p+1.
What are the key properties of N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide?
N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide has a molecular weight of 406.53 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]naphthalene-1-carboxamide is sourced from PubChem (CID 6958040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).