S-[3-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]phenyl]thiohydroxylamine

C19H25N5S — CID 143703801

IUPACS-[3-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]phenyl]thiohydroxylamine
SMILES[H]/N=C/c1cc(NC2CCCN(Cc3cccc(SN)c3)C2)ccc1N
InChIInChI=1S/C19H25N5S/c20-11-15-10-16(6-7-19(15)21)23-17-4-2-8-24(13-17)12-14-3-1-5-18(9-14)25-22/h1,3,5-7,9-11,17,20,23H,2,4,8,12-13,21-22H2/b20-11+
InChIKeyAUEXPZXNDNZANZ-RGVLZGJSSA-N
MW355.51 g/mol
LogP3.31
Rot. Bonds6

About S-[3-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]phenyl]thiohydroxylamine

S-[3-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]phenyl]thiohydroxylamine (PubChem CID 143703801) has the molecular formula C19H25N5S and a molecular weight of 355.51 g/mol. Its IUPAC name is S-[3-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]phenyl]thiohydroxylamine.

Molecular Properties

Compound NameS-[3-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]phenyl]thiohydroxylamine
PubChem CID143703801
Molecular FormulaC19H25N5S
Molecular Weight355.51 g/mol
Exact Mass355.18
IUPAC NameS-[3-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]phenyl]thiohydroxylamine
SMILES[H]/N=C/c1cc(NC2CCCN(Cc3cccc(SN)c3)C2)ccc1N
InChIInChI=1S/C19H25N5S/c20-11-15-10-16(6-7-19(15)21)23-17-4-2-8-24(13-17)12-14-3-1-5-18(9-14)25-22/h1,3,5-7,9-11,17,20,23H,2,4,8,12-13,21-22H2/b20-11+
InChIKeyAUEXPZXNDNZANZ-RGVLZGJSSA-N
XLogP3.31
TPSA91.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze S-[3-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]phenyl]thiohydroxylamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]phenoxy]ethanol
CID 143703793
N-[5-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]-2-chlorophenyl]methanesulfinamide
CID 143703753
[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]-(4-fluorophenyl)-hydroxysulfanium
CID 142079707
4-[(1-benzylpiperidin-3-yl)amino]-2-methylbenzenecarbothioamide
CID 113259599
1-[3-[[(3R)-3-(3,4-difluoroanilino)piperidin-1-yl]methyl]phenyl]ethanone
CID 25381608
N-(1-benzylpiperidin-3-yl)-2-chloropyridin-4-amine
CID 80522263
1-[3-[(3-anilinopiperidin-1-yl)methyl]phenyl]ethanone
CID 45214467
N-[(3R)-1-[(3-methylphenyl)methyl]piperidin-3-yl]-1H-indazol-5-amine
CID 58022538
(3R)-N-(3,4-difluorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-3-amine
CID 25370484
N-[1-[[3-(methylsulfanylamino)phenyl]methyl]piperidin-3-yl]-1H-indazol-5-amine
CID 143703811
3-[[3-[(3-methylsulfanylphenyl)methylamino]piperidin-1-yl]methyl]phenol
CID 131929815
N-[1-[[3-(methylsulfonylmethyl)phenyl]methyl]piperidin-3-yl]-1H-indazol-5-amine
CID 25009015

Frequently Asked Questions

What is the IUPAC name of S-[3-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]phenyl]thiohydroxylamine?
The IUPAC name of S-[3-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]phenyl]thiohydroxylamine (CID 143703801) is S-[3-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]phenyl]thiohydroxylamine.
What is the SMILES notation for S-[3-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]phenyl]thiohydroxylamine?
The canonical SMILES for S-[3-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]phenyl]thiohydroxylamine is [H]/N=C/c1cc(NC2CCCN(Cc3cccc(SN)c3)C2)ccc1N.
What is the InChIKey of S-[3-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]phenyl]thiohydroxylamine?
The InChIKey is AUEXPZXNDNZANZ-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H25N5S/c20-11-15-10-16(6-7-19(15)21)23-17-4-2-8-24(13-17)12-14-3-1-5-18(9-14)25-22/h1,3,5-7,9-11,17,20,23H,2,4,8,12-13,21-22H2/b20-11+.
What are the key properties of S-[3-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]phenyl]thiohydroxylamine?
S-[3-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]phenyl]thiohydroxylamine has a molecular weight of 355.51 g/mol, XLogP of 3.31, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[[3-(4-amino-3-methanimidoylanilino)piperidin-1-yl]methyl]phenyl]thiohydroxylamine is sourced from PubChem (CID 143703801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).