N-[[4-[(Z)-2-amino-1-aminosulfanylethenyl]phenyl]methyl]-2-methylpropanamide

C13H19N3OS — CID 142126321

IUPACN-[[4-[(Z)-2-amino-1-aminosulfanylethenyl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(/C(=C/N)SN)cc1
InChIInChI=1S/C13H19N3OS/c1-9(2)13(17)16-8-10-3-5-11(6-4-10)12(7-14)18-15/h3-7,9H,8,14-15H2,1-2H3,(H,16,17)/b12-7-
InChIKeyMWBCKXKLGSAPJT-GHXNOFRVSA-N
MW265.38 g/mol
LogP1.82
Rot. Bonds5

About N-[[4-[(Z)-2-amino-1-aminosulfanylethenyl]phenyl]methyl]-2-methylpropanamide

N-[[4-[(Z)-2-amino-1-aminosulfanylethenyl]phenyl]methyl]-2-methylpropanamide (PubChem CID 142126321) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is N-[[4-[(Z)-2-amino-1-aminosulfanylethenyl]phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-[(Z)-2-amino-1-aminosulfanylethenyl]phenyl]methyl]-2-methylpropanamide
PubChem CID142126321
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC NameN-[[4-[(Z)-2-amino-1-aminosulfanylethenyl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(/C(=C/N)SN)cc1
InChIInChI=1S/C13H19N3OS/c1-9(2)13(17)16-8-10-3-5-11(6-4-10)12(7-14)18-15/h3-7,9H,8,14-15H2,1-2H3,(H,16,17)/b12-7-
InChIKeyMWBCKXKLGSAPJT-GHXNOFRVSA-N
XLogP1.82
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 59487519
N-[(4-ethylsulfanylphenyl)methyl]-2-methylpropanamide
CID 110784543
N-benzyl-2-methylpropanamide;methane
CID 160760567
N-[(2S)-3-methyl-1-[[4-[[[(2R)-3-methyl-2-(pyridine-4-carbonylamino)butanoyl]amino]methyl]phenyl]methylamino]-1-oxobutan-2-yl]pyridine-4-carboxamide
CID 90148624
2-methyl-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]propanamide
CID 139307179
2-methyl-N-[[3-[(2-methylpropanoylamino)methyl]phenyl]methyl]propanamide
CID 4168870
N-[(3-amino-4-methoxyphenyl)methyl]-2-methylpropanamide
CID 60972714
6-[[4-[(2-methylpropanoylamino)methyl]benzoyl]amino]hexanoic acid
CID 39186918
methyl 4-[[4-[(2-methylpropanoylamino)methyl]phenyl]methylamino]-4-oxobutanoate
CID 66826545
N-[4-[[[(2R)-2-aminopropanoyl]amino]methyl]phenyl]-2-methylpropanamide;hydrochloride
CID 119277416
N-[4-[(2-aminopropanoylamino)methyl]phenyl]-2-methylpropanamide;hydrochloride
CID 119277407
methyl 4-[[[(2S)-2-acetamido-3-methylbutanoyl]amino]methyl]benzoate
CID 9112842

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(Z)-2-amino-1-aminosulfanylethenyl]phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-[(Z)-2-amino-1-aminosulfanylethenyl]phenyl]methyl]-2-methylpropanamide (CID 142126321) is N-[[4-[(Z)-2-amino-1-aminosulfanylethenyl]phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-[(Z)-2-amino-1-aminosulfanylethenyl]phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-[(Z)-2-amino-1-aminosulfanylethenyl]phenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(/C(=C/N)SN)cc1.
What is the InChIKey of N-[[4-[(Z)-2-amino-1-aminosulfanylethenyl]phenyl]methyl]-2-methylpropanamide?
The InChIKey is MWBCKXKLGSAPJT-GHXNOFRVSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-9(2)13(17)16-8-10-3-5-11(6-4-10)12(7-14)18-15/h3-7,9H,8,14-15H2,1-2H3,(H,16,17)/b12-7-.
What are the key properties of N-[[4-[(Z)-2-amino-1-aminosulfanylethenyl]phenyl]methyl]-2-methylpropanamide?
N-[[4-[(Z)-2-amino-1-aminosulfanylethenyl]phenyl]methyl]-2-methylpropanamide has a molecular weight of 265.38 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(Z)-2-amino-1-aminosulfanylethenyl]phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 142126321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).