N-[4-hydroxy-3-[(E)-C-methyl-N-(2-morpholin-4-ylethylcarbamothioylamino)carbonimidoyl]phenyl]butanamide

C19H29N5O3S — CID 135689849

IUPACN-[4-hydroxy-3-[(E)-C-methyl-N-(2-morpholin-4-ylethylcarbamothioylamino)carbonimidoyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(O)c(/C(C)=N/NC(=S)NCCN2CCOCC2)c1
InChIInChI=1S/C19H29N5O3S/c1-3-4-18(26)21-15-5-6-17(25)16(13-15)14(2)22-23-19(28)20-7-8-24-9-11-27-12-10-24/h5-6,13,25H,3-4,7-12H2,1-2H3,(H,21,26)(H2,20,23,28)/b22-14+
InChIKeyPLXFGLVKRIZLLA-HYARGMPZSA-N
MW407.54 g/mol
LogP1.65
Rot. Bonds8

About N-[4-hydroxy-3-[(E)-C-methyl-N-(2-morpholin-4-ylethylcarbamothioylamino)carbonimidoyl]phenyl]butanamide

N-[4-hydroxy-3-[(E)-C-methyl-N-(2-morpholin-4-ylethylcarbamothioylamino)carbonimidoyl]phenyl]butanamide (PubChem CID 135689849) has the molecular formula C19H29N5O3S and a molecular weight of 407.54 g/mol. Its IUPAC name is N-[4-hydroxy-3-[(E)-C-methyl-N-(2-morpholin-4-ylethylcarbamothioylamino)carbonimidoyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-hydroxy-3-[(E)-C-methyl-N-(2-morpholin-4-ylethylcarbamothioylamino)carbonimidoyl]phenyl]butanamide
PubChem CID135689849
Molecular FormulaC19H29N5O3S
Molecular Weight407.54 g/mol
Exact Mass407.20
IUPAC NameN-[4-hydroxy-3-[(E)-C-methyl-N-(2-morpholin-4-ylethylcarbamothioylamino)carbonimidoyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(O)c(/C(C)=N/NC(=S)NCCN2CCOCC2)c1
InChIInChI=1S/C19H29N5O3S/c1-3-4-18(26)21-15-5-6-17(25)16(13-15)14(2)22-23-19(28)20-7-8-24-9-11-27-12-10-24/h5-6,13,25H,3-4,7-12H2,1-2H3,(H,21,26)(H2,20,23,28)/b22-14+
InChIKeyPLXFGLVKRIZLLA-HYARGMPZSA-N
XLogP1.65
TPSA98.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 51.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-morpholin-4-ylethyl)-3-[(Z)-1-phenylethylideneamino]thiourea
CID 7934135
N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-4-fluorobenzamide
CID 135824450
N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-1H-pyrrole-2-carboxamide
CID 135771135
N-[(E)-1-[5-(butanoylamino)-2-hydroxyphenyl]ethylideneamino]-3,5-dimethoxybenzamide
CID 135749482
1-[4-(butanoylamino)phenyl]-N-(2-morpholin-4-ylethyl)cyclobutane-1-carboxamide
CID 50827153
2-(4-benzylpiperidin-1-yl)-5-(butanoylamino)-N-(2-morpholin-4-ylethyl)benzamide
CID 42751292
1-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 8826452
1-(3,4-dipropoxyphenyl)-3-(2-morpholin-4-ylethyl)thiourea
CID 8660334
1-[(E)-1-(4-cyclohexylphenyl)ethylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 22830947
1-[(Z)-1-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]ethylideneamino]-3-(2-morpholin-4-ylethyl)thiourea
CID 6382816
1-(4-butylphenyl)-3-(2-morpholin-4-ylethyl)thiourea
CID 2192072
1-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-3-(2-morpholin-4-ylethyl)thiourea
CID 110508445

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-3-[(E)-C-methyl-N-(2-morpholin-4-ylethylcarbamothioylamino)carbonimidoyl]phenyl]butanamide?
The IUPAC name of N-[4-hydroxy-3-[(E)-C-methyl-N-(2-morpholin-4-ylethylcarbamothioylamino)carbonimidoyl]phenyl]butanamide (CID 135689849) is N-[4-hydroxy-3-[(E)-C-methyl-N-(2-morpholin-4-ylethylcarbamothioylamino)carbonimidoyl]phenyl]butanamide.
What is the SMILES notation for N-[4-hydroxy-3-[(E)-C-methyl-N-(2-morpholin-4-ylethylcarbamothioylamino)carbonimidoyl]phenyl]butanamide?
The canonical SMILES for N-[4-hydroxy-3-[(E)-C-methyl-N-(2-morpholin-4-ylethylcarbamothioylamino)carbonimidoyl]phenyl]butanamide is CCCC(=O)Nc1ccc(O)c(/C(C)=N/NC(=S)NCCN2CCOCC2)c1.
What is the InChIKey of N-[4-hydroxy-3-[(E)-C-methyl-N-(2-morpholin-4-ylethylcarbamothioylamino)carbonimidoyl]phenyl]butanamide?
The InChIKey is PLXFGLVKRIZLLA-HYARGMPZSA-N. The full InChI is InChI=1S/C19H29N5O3S/c1-3-4-18(26)21-15-5-6-17(25)16(13-15)14(2)22-23-19(28)20-7-8-24-9-11-27-12-10-24/h5-6,13,25H,3-4,7-12H2,1-2H3,(H,21,26)(H2,20,23,28)/b22-14+.
What are the key properties of N-[4-hydroxy-3-[(E)-C-methyl-N-(2-morpholin-4-ylethylcarbamothioylamino)carbonimidoyl]phenyl]butanamide?
N-[4-hydroxy-3-[(E)-C-methyl-N-(2-morpholin-4-ylethylcarbamothioylamino)carbonimidoyl]phenyl]butanamide has a molecular weight of 407.54 g/mol, XLogP of 1.65, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-3-[(E)-C-methyl-N-(2-morpholin-4-ylethylcarbamothioylamino)carbonimidoyl]phenyl]butanamide is sourced from PubChem (CID 135689849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).