4-amino-N-(4-amino-3-methanimidoylphenyl)-2-benzylsulfanylbutanamide

C18H22N4OS — CID 142270818

IUPAC4-amino-N-(4-amino-3-methanimidoylphenyl)-2-benzylsulfanylbutanamide
SMILES[H]/N=C/c1cc(NC(=O)C(CCN)SCc2ccccc2)ccc1N
InChIInChI=1S/C18H22N4OS/c19-9-8-17(24-12-13-4-2-1-3-5-13)18(23)22-15-6-7-16(21)14(10-15)11-20/h1-7,10-11,17,20H,8-9,12,19,21H2,(H,22,23)/b20-11+
InChIKeyVTWJMKLBHBDADD-RGVLZGJSSA-N
MW342.47 g/mol
LogP2.86
Rot. Bonds8

About 4-amino-N-(4-amino-3-methanimidoylphenyl)-2-benzylsulfanylbutanamide

4-amino-N-(4-amino-3-methanimidoylphenyl)-2-benzylsulfanylbutanamide (PubChem CID 142270818) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is 4-amino-N-(4-amino-3-methanimidoylphenyl)-2-benzylsulfanylbutanamide.

Molecular Properties

Compound Name4-amino-N-(4-amino-3-methanimidoylphenyl)-2-benzylsulfanylbutanamide
PubChem CID142270818
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name4-amino-N-(4-amino-3-methanimidoylphenyl)-2-benzylsulfanylbutanamide
SMILES[H]/N=C/c1cc(NC(=O)C(CCN)SCc2ccccc2)ccc1N
InChIInChI=1S/C18H22N4OS/c19-9-8-17(24-12-13-4-2-1-3-5-13)18(23)22-15-6-7-16(21)14(10-15)11-20/h1-7,10-11,17,20H,8-9,12,19,21H2,(H,22,23)/b20-11+
InChIKeyVTWJMKLBHBDADD-RGVLZGJSSA-N
XLogP2.86
TPSA104.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

phenyl N-(4-amino-3-methanimidoylphenyl)carbamate
CID 167447123
4-amino-2-benzylsulfanyl-N-(7-chloro-1H-indazol-5-yl)butanamide
CID 10150412
2-benzylsulfanyl-N-(3,4-dimethylphenyl)butanamide
CID 23801401
N-(4-amino-3-methanimidoylphenyl)-4-tert-butylbenzamide
CID 142973995
4-amino-3-benzylsulfanyl-5-methanimidoylbenzaldehyde
CID 164573707
(2R)-2-benzylsulfanyl-N-(3,4-dimethylphenyl)propanamide
CID 2271946
(Z)-[amino-[2-amino-5-[(4-amino-2-phenylbutanoyl)amino]phenyl]methylidene]-[(E)-1-hydroxy-2-methanimidoylbut-2-enyl]azanium
CID 142270706
N-(4-amino-3-methanimidoylphenyl)-6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 88885706
2-benzylsulfanyl-N-(1,3-dioxoisoindol-5-yl)propanamide
CID 17297257
(2R)-2-benzylsulfanyl-N-(1,3-dioxoisoindol-5-yl)propanamide
CID 9349577
(2S)-2-benzylsulfanyl-N-(4-bromo-3-methylphenyl)propanamide
CID 1257680
2-benzylsulfanyl-N-(2,3,5,6-tetrafluorophenyl)butanamide
CID 23801430

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(4-amino-3-methanimidoylphenyl)-2-benzylsulfanylbutanamide?
The IUPAC name of 4-amino-N-(4-amino-3-methanimidoylphenyl)-2-benzylsulfanylbutanamide (CID 142270818) is 4-amino-N-(4-amino-3-methanimidoylphenyl)-2-benzylsulfanylbutanamide.
What is the SMILES notation for 4-amino-N-(4-amino-3-methanimidoylphenyl)-2-benzylsulfanylbutanamide?
The canonical SMILES for 4-amino-N-(4-amino-3-methanimidoylphenyl)-2-benzylsulfanylbutanamide is [H]/N=C/c1cc(NC(=O)C(CCN)SCc2ccccc2)ccc1N.
What is the InChIKey of 4-amino-N-(4-amino-3-methanimidoylphenyl)-2-benzylsulfanylbutanamide?
The InChIKey is VTWJMKLBHBDADD-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H22N4OS/c19-9-8-17(24-12-13-4-2-1-3-5-13)18(23)22-15-6-7-16(21)14(10-15)11-20/h1-7,10-11,17,20H,8-9,12,19,21H2,(H,22,23)/b20-11+.
What are the key properties of 4-amino-N-(4-amino-3-methanimidoylphenyl)-2-benzylsulfanylbutanamide?
4-amino-N-(4-amino-3-methanimidoylphenyl)-2-benzylsulfanylbutanamide has a molecular weight of 342.47 g/mol, XLogP of 2.86, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(4-amino-3-methanimidoylphenyl)-2-benzylsulfanylbutanamide is sourced from PubChem (CID 142270818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).