N-[4-(methylaminocarbamoylamino)phenyl]-4-(2-methylbutylsulfanyl)butanamide

C17H28N4O2S — CID 142196216

IUPACN-[4-(methylaminocarbamoylamino)phenyl]-4-(2-methylbutylsulfanyl)butanamide
SMILESCCC(C)CSCCCC(=O)Nc1ccc(NC(=O)NNC)cc1
InChIInChI=1S/C17H28N4O2S/c1-4-13(2)12-24-11-5-6-16(22)19-14-7-9-15(10-8-14)20-17(23)21-18-3/h7-10,13,18H,4-6,11-12H2,1-3H3,(H,19,22)(H2,20,21,23)
InChIKeyLSIGAAGMWGXVPS-UHFFFAOYSA-N
MW352.50 g/mol
LogP3.44
Rot. Bonds10

About N-[4-(methylaminocarbamoylamino)phenyl]-4-(2-methylbutylsulfanyl)butanamide

N-[4-(methylaminocarbamoylamino)phenyl]-4-(2-methylbutylsulfanyl)butanamide (PubChem CID 142196216) has the molecular formula C17H28N4O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is N-[4-(methylaminocarbamoylamino)phenyl]-4-(2-methylbutylsulfanyl)butanamide.

Molecular Properties

Compound NameN-[4-(methylaminocarbamoylamino)phenyl]-4-(2-methylbutylsulfanyl)butanamide
PubChem CID142196216
Molecular FormulaC17H28N4O2S
Molecular Weight352.50 g/mol
Exact Mass352.19
IUPAC NameN-[4-(methylaminocarbamoylamino)phenyl]-4-(2-methylbutylsulfanyl)butanamide
SMILESCCC(C)CSCCCC(=O)Nc1ccc(NC(=O)NNC)cc1
InChIInChI=1S/C17H28N4O2S/c1-4-13(2)12-24-11-5-6-16(22)19-14-7-9-15(10-8-14)20-17(23)21-18-3/h7-10,13,18H,4-6,11-12H2,1-3H3,(H,19,22)(H2,20,21,23)
InChIKeyLSIGAAGMWGXVPS-UHFFFAOYSA-N
XLogP3.44
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(hydrazinecarbonylamino)phenyl]-3-(2-methylbutylsulfanyl)propanamide
CID 22974122
N-(3-amino-4-chlorophenyl)-4-(2-methylbutylsulfanyl)butanamide
CID 107748971
N-(2-amino-4-chlorophenyl)-4-(2-methylbutylsulfanyl)butanamide
CID 107749008
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
N-(4-butan-2-ylphenyl)tetradecanamide
CID 4191696
N-(4-aminophenyl)-4-pentylsulfanylbutanamide
CID 107748509
N-(4-acetamidophenyl)hexanamide
CID 4953736
N-[4-(methylamino)phenyl]pentanamide
CID 71040406
N-[4-[1-(methylamino)ethyl]phenyl]nonanamide
CID 65449865
N,N'-bis[4-(butan-2-ylcarbamoyl)phenyl]decanediamide
CID 17201350
N-[4-[2-[4-(dodecanoylamino)phenyl]ethynyl]phenyl]dodecanamide
CID 102416980
N-(4-hydroxyphenyl)-6-(2-octadecanoylhydrazinyl)-6-oxohexanamide
CID 139759322

Frequently Asked Questions

What is the IUPAC name of N-[4-(methylaminocarbamoylamino)phenyl]-4-(2-methylbutylsulfanyl)butanamide?
The IUPAC name of N-[4-(methylaminocarbamoylamino)phenyl]-4-(2-methylbutylsulfanyl)butanamide (CID 142196216) is N-[4-(methylaminocarbamoylamino)phenyl]-4-(2-methylbutylsulfanyl)butanamide.
What is the SMILES notation for N-[4-(methylaminocarbamoylamino)phenyl]-4-(2-methylbutylsulfanyl)butanamide?
The canonical SMILES for N-[4-(methylaminocarbamoylamino)phenyl]-4-(2-methylbutylsulfanyl)butanamide is CCC(C)CSCCCC(=O)Nc1ccc(NC(=O)NNC)cc1.
What is the InChIKey of N-[4-(methylaminocarbamoylamino)phenyl]-4-(2-methylbutylsulfanyl)butanamide?
The InChIKey is LSIGAAGMWGXVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S/c1-4-13(2)12-24-11-5-6-16(22)19-14-7-9-15(10-8-14)20-17(23)21-18-3/h7-10,13,18H,4-6,11-12H2,1-3H3,(H,19,22)(H2,20,21,23).
What are the key properties of N-[4-(methylaminocarbamoylamino)phenyl]-4-(2-methylbutylsulfanyl)butanamide?
N-[4-(methylaminocarbamoylamino)phenyl]-4-(2-methylbutylsulfanyl)butanamide has a molecular weight of 352.50 g/mol, XLogP of 3.44, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(methylaminocarbamoylamino)phenyl]-4-(2-methylbutylsulfanyl)butanamide is sourced from PubChem (CID 142196216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).