3-[[2-(4-methylphenyl)sulfanylethylcarbamoylamino]methyl]benzamide

C18H21N3O2S — CID 134006523

IUPAC3-[[2-(4-methylphenyl)sulfanylethylcarbamoylamino]methyl]benzamide
SMILESCc1ccc(SCCNC(=O)NCc2cccc(C(N)=O)c2)cc1
InChIInChI=1S/C18H21N3O2S/c1-13-5-7-16(8-6-13)24-10-9-20-18(23)21-12-14-3-2-4-15(11-14)17(19)22/h2-8,11H,9-10,12H2,1H3,(H2,19,22)(H2,20,21,23)
InChIKeyMEZLJRWEJGHAFA-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.69
Rot. Bonds7

About 3-[[2-(4-methylphenyl)sulfanylethylcarbamoylamino]methyl]benzamide

3-[[2-(4-methylphenyl)sulfanylethylcarbamoylamino]methyl]benzamide (PubChem CID 134006523) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is 3-[[2-(4-methylphenyl)sulfanylethylcarbamoylamino]methyl]benzamide.

Molecular Properties

Compound Name3-[[2-(4-methylphenyl)sulfanylethylcarbamoylamino]methyl]benzamide
PubChem CID134006523
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name3-[[2-(4-methylphenyl)sulfanylethylcarbamoylamino]methyl]benzamide
SMILESCc1ccc(SCCNC(=O)NCc2cccc(C(N)=O)c2)cc1
InChIInChI=1S/C18H21N3O2S/c1-13-5-7-16(8-6-13)24-10-9-20-18(23)21-12-14-3-2-4-15(11-14)17(19)22/h2-8,11H,9-10,12H2,1H3,(H2,19,22)(H2,20,21,23)
InChIKeyMEZLJRWEJGHAFA-UHFFFAOYSA-N
XLogP2.69
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[(2-fluorophenyl)methylsulfanyl]ethylcarbamoylamino]methyl]benzamide
CID 55597446
3-[(carbamoylamino)methyl]benzamide
CID 166184789
3-[[(2-chloroacetyl)amino]methyl]benzamide
CID 61251496
3-[(propanoylamino)methyl]benzamide
CID 32636451
3-[[(2-amino-2-methylpropanoyl)amino]methyl]benzamide;hydrochloride
CID 119287433
3-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]benzoic acid
CID 61201704
3-[(propylcarbamoylamino)methyl]benzoic acid
CID 60895496
3-[(2,4-dimethylanilino)methyl]benzamide
CID 28564440
3-[(3-methylsulfanylpropylamino)methyl]benzamide
CID 43426792
N,N-dimethyl-4-[(2-phenylsulfanylethylcarbamoylamino)methyl]benzamide
CID 86994126
3-[(3-aminopropanoylamino)methyl]benzamide
CID 61274334
3-[(2,4,6-trimethylanilino)methyl]benzamide
CID 63276989

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-methylphenyl)sulfanylethylcarbamoylamino]methyl]benzamide?
The IUPAC name of 3-[[2-(4-methylphenyl)sulfanylethylcarbamoylamino]methyl]benzamide (CID 134006523) is 3-[[2-(4-methylphenyl)sulfanylethylcarbamoylamino]methyl]benzamide.
What is the SMILES notation for 3-[[2-(4-methylphenyl)sulfanylethylcarbamoylamino]methyl]benzamide?
The canonical SMILES for 3-[[2-(4-methylphenyl)sulfanylethylcarbamoylamino]methyl]benzamide is Cc1ccc(SCCNC(=O)NCc2cccc(C(N)=O)c2)cc1.
What is the InChIKey of 3-[[2-(4-methylphenyl)sulfanylethylcarbamoylamino]methyl]benzamide?
The InChIKey is MEZLJRWEJGHAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-13-5-7-16(8-6-13)24-10-9-20-18(23)21-12-14-3-2-4-15(11-14)17(19)22/h2-8,11H,9-10,12H2,1H3,(H2,19,22)(H2,20,21,23).
What are the key properties of 3-[[2-(4-methylphenyl)sulfanylethylcarbamoylamino]methyl]benzamide?
3-[[2-(4-methylphenyl)sulfanylethylcarbamoylamino]methyl]benzamide has a molecular weight of 343.45 g/mol, XLogP of 2.69, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-methylphenyl)sulfanylethylcarbamoylamino]methyl]benzamide is sourced from PubChem (CID 134006523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).