4-[(4-ethylsulfanylphenyl)carbamoylamino]-N,4-dimethylpentanamide

C16H25N3O2S — CID 118770134

IUPAC4-[(4-ethylsulfanylphenyl)carbamoylamino]-N,4-dimethylpentanamide
SMILESCCSc1ccc(NC(=O)NC(C)(C)CCC(=O)NC)cc1
InChIInChI=1S/C16H25N3O2S/c1-5-22-13-8-6-12(7-9-13)18-15(21)19-16(2,3)11-10-14(20)17-4/h6-9H,5,10-11H2,1-4H3,(H,17,20)(H2,18,19,21)
InChIKeyBJCRQEXBDRLCLA-UHFFFAOYSA-N
MW323.46 g/mol
LogP3.22
Rot. Bonds7

About 4-[(4-ethylsulfanylphenyl)carbamoylamino]-N,4-dimethylpentanamide

4-[(4-ethylsulfanylphenyl)carbamoylamino]-N,4-dimethylpentanamide (PubChem CID 118770134) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is 4-[(4-ethylsulfanylphenyl)carbamoylamino]-N,4-dimethylpentanamide.

Molecular Properties

Compound Name4-[(4-ethylsulfanylphenyl)carbamoylamino]-N,4-dimethylpentanamide
PubChem CID118770134
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name4-[(4-ethylsulfanylphenyl)carbamoylamino]-N,4-dimethylpentanamide
SMILESCCSc1ccc(NC(=O)NC(C)(C)CCC(=O)NC)cc1
InChIInChI=1S/C16H25N3O2S/c1-5-22-13-8-6-12(7-9-13)18-15(21)19-16(2,3)11-10-14(20)17-4/h6-9H,5,10-11H2,1-4H3,(H,17,20)(H2,18,19,21)
InChIKeyBJCRQEXBDRLCLA-UHFFFAOYSA-N
XLogP3.22
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N,4-dimethyl-4-[(4-methyl-3-propan-2-ylphenyl)carbamoylamino]pentanamide
CID 72877658
1-(4-tert-butylsulfanylphenyl)-3-(4-hydroxy-2-methylbutan-2-yl)urea
CID 111754830
4-[(3-chloro-4-methoxyphenyl)carbamoylamino]-N,4-dimethylpentanamide
CID 74235615
4-methyl-4-[(4-propan-2-ylphenyl)carbamoylamino]pentanoic acid
CID 62050370
3-(4-ethylsulfanylanilino)-3-methylbutan-1-ol
CID 115133859
4-[(4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 62043312
4-[(4-cyanophenyl)carbamoylamino]-4-methylpentanoic acid
CID 62043313
2-(4-ethylsulfanylphenyl)-2-(methylamino)acetic acid
CID 82473470
4-[[4-(3-methoxy-3-oxopropyl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122079578
3-(4-ethylsulfanylanilino)-2-methylpropanoic acid
CID 115219261
tert-butyl N-[2-[4-[[2-(4-ethylsulfanylphenyl)acetyl]amino]phenyl]propan-2-yl]carbamate
CID 145232207
methyl 2-[4-[[2-(4-ethylsulfanylphenyl)acetyl]amino]phenyl]-2-methylpropanoate
CID 145231777

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylsulfanylphenyl)carbamoylamino]-N,4-dimethylpentanamide?
The IUPAC name of 4-[(4-ethylsulfanylphenyl)carbamoylamino]-N,4-dimethylpentanamide (CID 118770134) is 4-[(4-ethylsulfanylphenyl)carbamoylamino]-N,4-dimethylpentanamide.
What is the SMILES notation for 4-[(4-ethylsulfanylphenyl)carbamoylamino]-N,4-dimethylpentanamide?
The canonical SMILES for 4-[(4-ethylsulfanylphenyl)carbamoylamino]-N,4-dimethylpentanamide is CCSc1ccc(NC(=O)NC(C)(C)CCC(=O)NC)cc1.
What is the InChIKey of 4-[(4-ethylsulfanylphenyl)carbamoylamino]-N,4-dimethylpentanamide?
The InChIKey is BJCRQEXBDRLCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-5-22-13-8-6-12(7-9-13)18-15(21)19-16(2,3)11-10-14(20)17-4/h6-9H,5,10-11H2,1-4H3,(H,17,20)(H2,18,19,21).
What are the key properties of 4-[(4-ethylsulfanylphenyl)carbamoylamino]-N,4-dimethylpentanamide?
4-[(4-ethylsulfanylphenyl)carbamoylamino]-N,4-dimethylpentanamide has a molecular weight of 323.46 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylsulfanylphenyl)carbamoylamino]-N,4-dimethylpentanamide is sourced from PubChem (CID 118770134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).