2-methanimidoyl-3-[4-(methylaminosulfanyl)piperazin-1-yl]aniline

C12H19N5S — CID 145076014

IUPAC2-methanimidoyl-3-[4-(methylaminosulfanyl)piperazin-1-yl]aniline
SMILES[H]/N=C/c1c(N)cccc1N1CCN(SNC)CC1
InChIInChI=1S/C12H19N5S/c1-15-18-17-7-5-16(6-8-17)12-4-2-3-11(14)10(12)9-13/h2-4,9,13,15H,5-8,14H2,1H3/b13-9+
InChIKeyCEOVEKCDKPPFEH-UKTHLTGXSA-N
MW265.39 g/mol
LogP1.17
Rot. Bonds4

About 2-methanimidoyl-3-[4-(methylaminosulfanyl)piperazin-1-yl]aniline

2-methanimidoyl-3-[4-(methylaminosulfanyl)piperazin-1-yl]aniline (PubChem CID 145076014) has the molecular formula C12H19N5S and a molecular weight of 265.39 g/mol. Its IUPAC name is 2-methanimidoyl-3-[4-(methylaminosulfanyl)piperazin-1-yl]aniline.

Molecular Properties

Compound Name2-methanimidoyl-3-[4-(methylaminosulfanyl)piperazin-1-yl]aniline
PubChem CID145076014
Molecular FormulaC12H19N5S
Molecular Weight265.39 g/mol
Exact Mass265.14
IUPAC Name2-methanimidoyl-3-[4-(methylaminosulfanyl)piperazin-1-yl]aniline
SMILES[H]/N=C/c1c(N)cccc1N1CCN(SNC)CC1
InChIInChI=1S/C12H19N5S/c1-15-18-17-7-5-16(6-8-17)12-4-2-3-11(14)10(12)9-13/h2-4,9,13,15H,5-8,14H2,1H3/b13-9+
InChIKeyCEOVEKCDKPPFEH-UKTHLTGXSA-N
XLogP1.17
TPSA68.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.39
LogP ≤ 51.17
H-Bond Donors ≤ 53
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 2-methanimidoyl-3-[4-(methylaminosulfanyl)piperazin-1-yl]aniline 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-methanimidoyl-3-(4-methylsulfanylpiperazin-1-yl)aniline
CID 145076040
3-[4-(benzenesulfonyl)piperazin-1-yl]-2-methanimidoylaniline
CID 121326680
2-methanimidoyl-3-(3-methyl-4-methylsulfonylpiperazin-1-yl)aniline
CID 145076012
3-iodo-2-methanimidoylaniline
CID 147995375
1-(3-amino-5-chloro-2-methanimidoylphenyl)-N-methylpiperidin-4-amine
CID 121326495
2-methanimidoyl-3-methylaniline;molecular hydrogen;hydroiodide
CID 145060284
2-methanimidoyl-3-prop-1-en-2-ylaniline
CID 169152001
2-methanimidoyl-3-(1-methylsulfonylpiperidin-4-yl)aniline
CID 145075673
5-chloro-2-methanimidoyl-3-(4-phenylpiperidin-1-yl)aniline
CID 121325864
N-(3-amino-2-methanimidoylphenyl)-2-methylpropanamide
CID 156811982
2-chloro-3-methanimidoyl-1-N-methylbenzene-1,4-diamine
CID 134297751
2-methanimidoyl-3-methyl-4-(1-methylpiperidin-4-yl)sulfanylaniline
CID 142266596

Frequently Asked Questions

What is the IUPAC name of 2-methanimidoyl-3-[4-(methylaminosulfanyl)piperazin-1-yl]aniline?
The IUPAC name of 2-methanimidoyl-3-[4-(methylaminosulfanyl)piperazin-1-yl]aniline (CID 145076014) is 2-methanimidoyl-3-[4-(methylaminosulfanyl)piperazin-1-yl]aniline.
What is the SMILES notation for 2-methanimidoyl-3-[4-(methylaminosulfanyl)piperazin-1-yl]aniline?
The canonical SMILES for 2-methanimidoyl-3-[4-(methylaminosulfanyl)piperazin-1-yl]aniline is [H]/N=C/c1c(N)cccc1N1CCN(SNC)CC1.
What is the InChIKey of 2-methanimidoyl-3-[4-(methylaminosulfanyl)piperazin-1-yl]aniline?
The InChIKey is CEOVEKCDKPPFEH-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H19N5S/c1-15-18-17-7-5-16(6-8-17)12-4-2-3-11(14)10(12)9-13/h2-4,9,13,15H,5-8,14H2,1H3/b13-9+.
What are the key properties of 2-methanimidoyl-3-[4-(methylaminosulfanyl)piperazin-1-yl]aniline?
2-methanimidoyl-3-[4-(methylaminosulfanyl)piperazin-1-yl]aniline has a molecular weight of 265.39 g/mol, XLogP of 1.17, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanimidoyl-3-[4-(methylaminosulfanyl)piperazin-1-yl]aniline is sourced from PubChem (CID 145076014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).