N-[4-(diethylamino)phenyl]-5-oxothiomorpholine-3-carboxamide

C15H21N3O2S — CID 110695578

IUPACN-[4-(diethylamino)phenyl]-5-oxothiomorpholine-3-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)C2CSCC(=O)N2)cc1
InChIInChI=1S/C15H21N3O2S/c1-3-18(4-2)12-7-5-11(6-8-12)16-15(20)13-9-21-10-14(19)17-13/h5-8,13H,3-4,9-10H2,1-2H3,(H,16,20)(H,17,19)
InChIKeyGQHNNDJKPSMQGB-UHFFFAOYSA-N
MW307.42 g/mol
LogP1.70
Rot. Bonds5

About N-[4-(diethylamino)phenyl]-5-oxothiomorpholine-3-carboxamide

N-[4-(diethylamino)phenyl]-5-oxothiomorpholine-3-carboxamide (PubChem CID 110695578) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is N-[4-(diethylamino)phenyl]-5-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(diethylamino)phenyl]-5-oxothiomorpholine-3-carboxamide
PubChem CID110695578
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC NameN-[4-(diethylamino)phenyl]-5-oxothiomorpholine-3-carboxamide
SMILESCCN(CC)c1ccc(NC(=O)C2CSCC(=O)N2)cc1
InChIInChI=1S/C15H21N3O2S/c1-3-18(4-2)12-7-5-11(6-8-12)16-15(20)13-9-21-10-14(19)17-13/h5-8,13H,3-4,9-10H2,1-2H3,(H,16,20)(H,17,19)
InChIKeyGQHNNDJKPSMQGB-UHFFFAOYSA-N
XLogP1.70
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(4-carbamoylphenyl)-5-oxothiomorpholine-3-carboxamide
CID 110695567
N-(3-chloro-4-methoxyphenyl)-5-oxothiomorpholine-3-carboxamide
CID 110695548
(2S)-N-[4-[ethyl(2-hydroxyethyl)amino]phenyl]pyrrolidine-2-carboxamide
CID 61178516
N-(2,6-dichlorophenyl)-5-oxothiomorpholine-3-carboxamide
CID 110695618
(3S)-5-oxo-N-phenyl-1,4-thiazepane-3-carboxamide
CID 100816227
4-amino-N-[4-(diethylamino)phenyl]cyclohexane-1-carboxamide
CID 60847830
N-[4-(diethylamino)phenyl]oxane-4-carboxamide
CID 51188941
N-[4-(dimethylamino)phenyl]-1,3-thiazolidine-4-carboxamide
CID 43617089
(3R)-N-[4-(diethylamino)phenyl]piperidine-3-carboxamide
CID 28807399
(3S)-N-(4-carbamoylphenyl)-5-oxo-1,4-thiazepane-3-carboxamide
CID 95986391
(1S,2R,4S)-N-[4-(diethylamino)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 6952943
2-amino-N-[4-(diethylamino)phenyl]cyclohexane-1-carboxamide
CID 64823135

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)phenyl]-5-oxothiomorpholine-3-carboxamide?
The IUPAC name of N-[4-(diethylamino)phenyl]-5-oxothiomorpholine-3-carboxamide (CID 110695578) is N-[4-(diethylamino)phenyl]-5-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for N-[4-(diethylamino)phenyl]-5-oxothiomorpholine-3-carboxamide?
The canonical SMILES for N-[4-(diethylamino)phenyl]-5-oxothiomorpholine-3-carboxamide is CCN(CC)c1ccc(NC(=O)C2CSCC(=O)N2)cc1.
What is the InChIKey of N-[4-(diethylamino)phenyl]-5-oxothiomorpholine-3-carboxamide?
The InChIKey is GQHNNDJKPSMQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-3-18(4-2)12-7-5-11(6-8-12)16-15(20)13-9-21-10-14(19)17-13/h5-8,13H,3-4,9-10H2,1-2H3,(H,16,20)(H,17,19).
What are the key properties of N-[4-(diethylamino)phenyl]-5-oxothiomorpholine-3-carboxamide?
N-[4-(diethylamino)phenyl]-5-oxothiomorpholine-3-carboxamide has a molecular weight of 307.42 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(diethylamino)phenyl]-5-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 110695578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).