N,N-dimethyl-4-[(2-phenylsulfanylethylcarbamoylamino)methyl]benzamide

C19H23N3O2S — CID 86994126

IUPACN,N-dimethyl-4-[(2-phenylsulfanylethylcarbamoylamino)methyl]benzamide
SMILESCN(C)C(=O)c1ccc(CNC(=O)NCCSc2ccccc2)cc1
InChIInChI=1S/C19H23N3O2S/c1-22(2)18(23)16-10-8-15(9-11-16)14-21-19(24)20-12-13-25-17-6-4-3-5-7-17/h3-11H,12-14H2,1-2H3,(H2,20,21,24)
InChIKeyMJYHXVZRULQFDG-UHFFFAOYSA-N
MW357.48 g/mol
LogP2.98
Rot. Bonds7

About N,N-dimethyl-4-[(2-phenylsulfanylethylcarbamoylamino)methyl]benzamide

N,N-dimethyl-4-[(2-phenylsulfanylethylcarbamoylamino)methyl]benzamide (PubChem CID 86994126) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is N,N-dimethyl-4-[(2-phenylsulfanylethylcarbamoylamino)methyl]benzamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[(2-phenylsulfanylethylcarbamoylamino)methyl]benzamide
PubChem CID86994126
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC NameN,N-dimethyl-4-[(2-phenylsulfanylethylcarbamoylamino)methyl]benzamide
SMILESCN(C)C(=O)c1ccc(CNC(=O)NCCSc2ccccc2)cc1
InChIInChI=1S/C19H23N3O2S/c1-22(2)18(23)16-10-8-15(9-11-16)14-21-19(24)20-12-13-25-17-6-4-3-5-7-17/h3-11H,12-14H2,1-2H3,(H2,20,21,24)
InChIKeyMJYHXVZRULQFDG-UHFFFAOYSA-N
XLogP2.98
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)urea
CID 86925125
1-(2-phenylsulfanylethyl)-3-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]urea
CID 86994127
N-(3-phenylsulfanylpropyl)-4-[(propan-2-ylcarbamoylamino)methyl]benzamide
CID 9156837
N-ethyl-4-[[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111372436
N,N-dimethyl-4-[(3-phenylbutanoylamino)methyl]benzamide
CID 134039082
N,N-dimethyl-4-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]benzamide
CID 111346125
N,N-dimethyl-4-(methylaminomethyl)benzamide
CID 155590632
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
4-[[(3-hydroxy-3-phenylbutanoyl)amino]methyl]-N,N-dimethylbenzamide
CID 110024530
1-benzyl-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 110954287
3-[[2-(4-methylphenyl)sulfanylethylcarbamoylamino]methyl]benzamide
CID 134006523
4-[[2-(2-methylphenyl)ethylcarbamoylamino]methyl]benzoic acid
CID 108899701

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(2-phenylsulfanylethylcarbamoylamino)methyl]benzamide?
The IUPAC name of N,N-dimethyl-4-[(2-phenylsulfanylethylcarbamoylamino)methyl]benzamide (CID 86994126) is N,N-dimethyl-4-[(2-phenylsulfanylethylcarbamoylamino)methyl]benzamide.
What is the SMILES notation for N,N-dimethyl-4-[(2-phenylsulfanylethylcarbamoylamino)methyl]benzamide?
The canonical SMILES for N,N-dimethyl-4-[(2-phenylsulfanylethylcarbamoylamino)methyl]benzamide is CN(C)C(=O)c1ccc(CNC(=O)NCCSc2ccccc2)cc1.
What is the InChIKey of N,N-dimethyl-4-[(2-phenylsulfanylethylcarbamoylamino)methyl]benzamide?
The InChIKey is MJYHXVZRULQFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-22(2)18(23)16-10-8-15(9-11-16)14-21-19(24)20-12-13-25-17-6-4-3-5-7-17/h3-11H,12-14H2,1-2H3,(H2,20,21,24).
What are the key properties of N,N-dimethyl-4-[(2-phenylsulfanylethylcarbamoylamino)methyl]benzamide?
N,N-dimethyl-4-[(2-phenylsulfanylethylcarbamoylamino)methyl]benzamide has a molecular weight of 357.48 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(2-phenylsulfanylethylcarbamoylamino)methyl]benzamide is sourced from PubChem (CID 86994126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).