N-[[4-(dimethylamino)phenyl]methyl]thiomorpholine-3-carboxamide

C14H21N3OS — CID 82909258

IUPACN-[[4-(dimethylamino)phenyl]methyl]thiomorpholine-3-carboxamide
SMILESCN(C)c1ccc(CNC(=O)C2CSCCN2)cc1
InChIInChI=1S/C14H21N3OS/c1-17(2)12-5-3-11(4-6-12)9-16-14(18)13-10-19-8-7-15-13/h3-6,13,15H,7-10H2,1-2H3,(H,16,18)
InChIKeyAQCXGLSOOJCBRT-UHFFFAOYSA-N
MW279.41 g/mol
LogP1.07
Rot. Bonds4

About N-[[4-(dimethylamino)phenyl]methyl]thiomorpholine-3-carboxamide

N-[[4-(dimethylamino)phenyl]methyl]thiomorpholine-3-carboxamide (PubChem CID 82909258) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]thiomorpholine-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]thiomorpholine-3-carboxamide
PubChem CID82909258
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]thiomorpholine-3-carboxamide
SMILESCN(C)c1ccc(CNC(=O)C2CSCCN2)cc1
InChIInChI=1S/C14H21N3OS/c1-17(2)12-5-3-11(4-6-12)9-16-14(18)13-10-19-8-7-15-13/h3-6,13,15H,7-10H2,1-2H3,(H,16,18)
InChIKeyAQCXGLSOOJCBRT-UHFFFAOYSA-N
XLogP1.07
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,4S)-N-[[4-(dimethylamino)phenyl]methyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98416971
N-(pyridin-3-ylmethyl)thiomorpholine-3-carboxamide
CID 82906473
N-[(4-propylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 110793540
N-[(5-methylpyrazin-2-yl)methyl]thiomorpholine-3-carboxamide
CID 82908850
trans-(1R,2R)-N-[[4-(dimethylamino)phenyl]methyl]-2-methylcyclopropane-1-carboxamide
CID 25344132
N-[(4-methylsulfanylphenyl)methyl]-1,3-thiazolidine-4-carboxamide
CID 110794499
N-[2-(dimethylamino)-2-phenylethyl]thiomorpholine-3-carboxamide
CID 82908479
N-[(2-methylpyrimidin-4-yl)methyl]thiomorpholine-3-carboxamide
CID 82908468
N-benzyl-1,3-thiazolidine-4-carboxamide
CID 24693076
N-[2-(dimethylcarbamoylamino)ethyl]thiomorpholine-3-carboxamide
CID 83111071
N-[(3-bromothiophen-2-yl)methyl]thiomorpholine-3-carboxamide
CID 82916985
N-[[4-(2-methoxyethoxy)phenyl]methyl]-1,3-thiazolidine-4-carboxamide
CID 110793789

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]thiomorpholine-3-carboxamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]thiomorpholine-3-carboxamide (CID 82909258) is N-[[4-(dimethylamino)phenyl]methyl]thiomorpholine-3-carboxamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]thiomorpholine-3-carboxamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]thiomorpholine-3-carboxamide is CN(C)c1ccc(CNC(=O)C2CSCCN2)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]thiomorpholine-3-carboxamide?
The InChIKey is AQCXGLSOOJCBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-17(2)12-5-3-11(4-6-12)9-16-14(18)13-10-19-8-7-15-13/h3-6,13,15H,7-10H2,1-2H3,(H,16,18).
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]thiomorpholine-3-carboxamide?
N-[[4-(dimethylamino)phenyl]methyl]thiomorpholine-3-carboxamide has a molecular weight of 279.41 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]thiomorpholine-3-carboxamide is sourced from PubChem (CID 82909258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).