4-tert-butyl-N-[[4-(6-morpholin-4-ium-4-yl-2-oxohexyl)phenyl]carbamothioyl]benzamide

C28H38N3O3S+ — CID 58119284

IUPAC4-tert-butyl-N-[[4-(6-morpholin-4-ium-4-yl-2-oxohexyl)phenyl]carbamothioyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(CC(=O)CCCC[NH+]3CCOCC3)cc2)cc1
InChIInChI=1S/C28H37N3O3S/c1-28(2,3)23-11-9-22(10-12-23)26(33)30-27(35)29-24-13-7-21(8-14-24)20-25(32)6-4-5-15-31-16-18-34-19-17-31/h7-14H,4-6,15-20H2,1-3H3,(H2,29,30,33,35)/p+1
InChIKeyJACGBSULDSTPCS-UHFFFAOYSA-O
MW496.70 g/mol
LogP3.31
Rot. Bonds9

About 4-tert-butyl-N-[[4-(6-morpholin-4-ium-4-yl-2-oxohexyl)phenyl]carbamothioyl]benzamide

4-tert-butyl-N-[[4-(6-morpholin-4-ium-4-yl-2-oxohexyl)phenyl]carbamothioyl]benzamide (PubChem CID 58119284) has the molecular formula C28H38N3O3S+ and a molecular weight of 496.70 g/mol. Its IUPAC name is 4-tert-butyl-N-[[4-(6-morpholin-4-ium-4-yl-2-oxohexyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[4-(6-morpholin-4-ium-4-yl-2-oxohexyl)phenyl]carbamothioyl]benzamide
PubChem CID58119284
Molecular FormulaC28H38N3O3S+
Molecular Weight496.70 g/mol
Exact Mass496.26
IUPAC Name4-tert-butyl-N-[[4-(6-morpholin-4-ium-4-yl-2-oxohexyl)phenyl]carbamothioyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(CC(=O)CCCC[NH+]3CCOCC3)cc2)cc1
InChIInChI=1S/C28H37N3O3S/c1-28(2,3)23-11-9-22(10-12-23)26(33)30-27(35)29-24-13-7-21(8-14-24)20-25(32)6-4-5-15-31-16-18-34-19-17-31/h7-14H,4-6,15-20H2,1-3H3,(H2,29,30,33,35)/p+1
InChIKeyJACGBSULDSTPCS-UHFFFAOYSA-O
XLogP3.31
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.70
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-butoxy-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]carbamothioyl]benzamide
CID 7312503
N-[[4-[6-(dimethylamino)-2-oxohexyl]phenyl]carbamothioyl]-4-methylbenzamide
CID 162212336
4-tert-butyl-N-[(4-phenacylphenyl)carbamothioyl]benzamide
CID 58119294
4-tert-butyl-N-[[4-[2-(furan-2-yl)-2-oxoethyl]phenyl]carbamothioyl]benzamide
CID 58119290
4-tert-butyl-N-[[4-(pentanoylamino)phenyl]carbamothioyl]benzamide
CID 90932943
4-tert-butyl-N-[[4-[3-(dimethylamino)-3-oxopropyl]phenyl]carbamothioyl]benzamide
CID 46760696
5-[4-[(4-tert-butylbenzoyl)carbamothioylamino]phenyl]furan-2-carboxylic acid
CID 91688383
4-tert-butyl-N-[[4-(2-methylpropanoylamino)phenyl]carbamothioyl]benzamide
CID 1017523
N-[4-(benzoylcarbamothioylamino)phenyl]-4-tert-butylbenzamide
CID 1348500
4-tert-butyl-N-[[4-[(4-chlorobenzoyl)amino]phenyl]carbamothioyl]benzamide
CID 174979298
4-tert-butyl-N-[[4-(dimethylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 17231496
4-tert-butyl-N-[[4-[5-(hydroxymethyl)furan-2-yl]phenyl]carbamothioyl]benzamide
CID 3960819

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[4-(6-morpholin-4-ium-4-yl-2-oxohexyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[4-(6-morpholin-4-ium-4-yl-2-oxohexyl)phenyl]carbamothioyl]benzamide (CID 58119284) is 4-tert-butyl-N-[[4-(6-morpholin-4-ium-4-yl-2-oxohexyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[4-(6-morpholin-4-ium-4-yl-2-oxohexyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[4-(6-morpholin-4-ium-4-yl-2-oxohexyl)phenyl]carbamothioyl]benzamide is CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(CC(=O)CCCC[NH+]3CCOCC3)cc2)cc1.
What is the InChIKey of 4-tert-butyl-N-[[4-(6-morpholin-4-ium-4-yl-2-oxohexyl)phenyl]carbamothioyl]benzamide?
The InChIKey is JACGBSULDSTPCS-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H37N3O3S/c1-28(2,3)23-11-9-22(10-12-23)26(33)30-27(35)29-24-13-7-21(8-14-24)20-25(32)6-4-5-15-31-16-18-34-19-17-31/h7-14H,4-6,15-20H2,1-3H3,(H2,29,30,33,35)/p+1.
What are the key properties of 4-tert-butyl-N-[[4-(6-morpholin-4-ium-4-yl-2-oxohexyl)phenyl]carbamothioyl]benzamide?
4-tert-butyl-N-[[4-(6-morpholin-4-ium-4-yl-2-oxohexyl)phenyl]carbamothioyl]benzamide has a molecular weight of 496.70 g/mol, XLogP of 3.31, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[4-(6-morpholin-4-ium-4-yl-2-oxohexyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 58119284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).