N,N-diethyl-4-(3-morpholin-4-ylpropylcarbamothioylamino)benzamide

C19H30N4O2S — CID 4968567

IUPACN,N-diethyl-4-(3-morpholin-4-ylpropylcarbamothioylamino)benzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=S)NCCCN2CCOCC2)cc1
InChIInChI=1S/C19H30N4O2S/c1-3-23(4-2)18(24)16-6-8-17(9-7-16)21-19(26)20-10-5-11-22-12-14-25-15-13-22/h6-9H,3-5,10-15H2,1-2H3,(H2,20,21,26)
InChIKeyNKUOJMHLQIIRAG-UHFFFAOYSA-N
MW378.54 g/mol
LogP2.18
Rot. Bonds8

About N,N-diethyl-4-(3-morpholin-4-ylpropylcarbamothioylamino)benzamide

N,N-diethyl-4-(3-morpholin-4-ylpropylcarbamothioylamino)benzamide (PubChem CID 4968567) has the molecular formula C19H30N4O2S and a molecular weight of 378.54 g/mol. Its IUPAC name is N,N-diethyl-4-(3-morpholin-4-ylpropylcarbamothioylamino)benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-(3-morpholin-4-ylpropylcarbamothioylamino)benzamide
PubChem CID4968567
Molecular FormulaC19H30N4O2S
Molecular Weight378.54 g/mol
Exact Mass378.21
IUPAC NameN,N-diethyl-4-(3-morpholin-4-ylpropylcarbamothioylamino)benzamide
SMILESCCN(CC)C(=O)c1ccc(NC(=S)NCCCN2CCOCC2)cc1
InChIInChI=1S/C19H30N4O2S/c1-3-23(4-2)18(24)16-6-8-17(9-7-16)21-19(26)20-10-5-11-22-12-14-25-15-13-22/h6-9H,3-5,10-15H2,1-2H3,(H2,20,21,26)
InChIKeyNKUOJMHLQIIRAG-UHFFFAOYSA-N
XLogP2.18
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 52.18
H-Bond Donors ≤ 52
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

1-(4-methylsulfanylphenyl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 8564807
N,N-dimethyl-4-(3-piperidin-1-ylpropylcarbamothioylamino)benzamide
CID 100621294
1-(4-butylphenyl)-3-(2-morpholin-4-ylethyl)thiourea
CID 2192072
N'-(4-butylphenyl)-N-(3-morpholin-4-ylpropyl)oxamide
CID 5223166
1-butyl-3-[4-(morpholine-4-carbonyl)phenyl]thiourea
CID 17283707
1-(3-morpholin-4-ylpropyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 8624491
N'-(4-carbamoylphenyl)-N-(3-morpholin-4-ylpropyl)oxamide
CID 7584971
1-[4-(difluoromethylsulfanyl)phenyl]-3-(3-morpholin-4-ylpropyl)thiourea
CID 2373595
ethyl 4-[3-(4-propylpiperazin-1-yl)propylcarbamothioylamino]benzoate
CID 5079820
1-[4-(ethylsulfamoyl)phenyl]-3-(2-morpholin-4-ylethyl)thiourea
CID 17255659
4-(methylamino)-N-(3-morpholin-4-ylpropyl)benzamide
CID 62167538
1-(3-morpholin-4-ylpropyl)-3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)thiourea
CID 8615388

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(3-morpholin-4-ylpropylcarbamothioylamino)benzamide?
The IUPAC name of N,N-diethyl-4-(3-morpholin-4-ylpropylcarbamothioylamino)benzamide (CID 4968567) is N,N-diethyl-4-(3-morpholin-4-ylpropylcarbamothioylamino)benzamide.
What is the SMILES notation for N,N-diethyl-4-(3-morpholin-4-ylpropylcarbamothioylamino)benzamide?
The canonical SMILES for N,N-diethyl-4-(3-morpholin-4-ylpropylcarbamothioylamino)benzamide is CCN(CC)C(=O)c1ccc(NC(=S)NCCCN2CCOCC2)cc1.
What is the InChIKey of N,N-diethyl-4-(3-morpholin-4-ylpropylcarbamothioylamino)benzamide?
The InChIKey is NKUOJMHLQIIRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2S/c1-3-23(4-2)18(24)16-6-8-17(9-7-16)21-19(26)20-10-5-11-22-12-14-25-15-13-22/h6-9H,3-5,10-15H2,1-2H3,(H2,20,21,26).
What are the key properties of N,N-diethyl-4-(3-morpholin-4-ylpropylcarbamothioylamino)benzamide?
N,N-diethyl-4-(3-morpholin-4-ylpropylcarbamothioylamino)benzamide has a molecular weight of 378.54 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(3-morpholin-4-ylpropylcarbamothioylamino)benzamide is sourced from PubChem (CID 4968567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).