N-[amino-[1-(2-aminobenzoyl)piperidin-3-yl]methylidene]-2-methoxy-2-methylpropanethioamide;ethane-1,2-diimine

C20H30N6O2S — CID 145069748

IUPACN-[amino-[1-(2-aminobenzoyl)piperidin-3-yl]methylidene]-2-methoxy-2-methylpropanethioamide;ethane-1,2-diimine
SMILESCOC(C)(C)C(=S)/N=C(\N)C1CCCN(C(=O)c2ccccc2N)C1.[H]/N=C/C=N/[H]
InChIInChI=1S/C18H26N4O2S.C2H4N2/c1-18(2,24-3)17(25)21-15(20)12-7-6-10-22(11-12)16(23)13-8-4-5-9-14(13)19;3-1-2-4/h4-5,8-9,12H,6-7,10-11,19H2,1-3H3,(H2,20,21,25);1-4H/b;3-1+,4-2+
InChIKeyNOHGMCHJQPRVIB-BZGZIVBQSA-N
MW418.57 g/mol
LogP2.52
Rot. Bonds5

About N-[amino-[1-(2-aminobenzoyl)piperidin-3-yl]methylidene]-2-methoxy-2-methylpropanethioamide;ethane-1,2-diimine

N-[amino-[1-(2-aminobenzoyl)piperidin-3-yl]methylidene]-2-methoxy-2-methylpropanethioamide;ethane-1,2-diimine (PubChem CID 145069748) has the molecular formula C20H30N6O2S and a molecular weight of 418.57 g/mol. Its IUPAC name is N-[amino-[1-(2-aminobenzoyl)piperidin-3-yl]methylidene]-2-methoxy-2-methylpropanethioamide;ethane-1,2-diimine.

Molecular Properties

Compound NameN-[amino-[1-(2-aminobenzoyl)piperidin-3-yl]methylidene]-2-methoxy-2-methylpropanethioamide;ethane-1,2-diimine
PubChem CID145069748
Molecular FormulaC20H30N6O2S
Molecular Weight418.57 g/mol
Exact Mass418.22
IUPAC NameN-[amino-[1-(2-aminobenzoyl)piperidin-3-yl]methylidene]-2-methoxy-2-methylpropanethioamide;ethane-1,2-diimine
SMILESCOC(C)(C)C(=S)/N=C(\N)C1CCCN(C(=O)c2ccccc2N)C1.[H]/N=C/C=N/[H]
InChIInChI=1S/C18H26N4O2S.C2H4N2/c1-18(2,24-3)17(25)21-15(20)12-7-6-10-22(11-12)16(23)13-8-4-5-9-14(13)19;3-1-2-4/h4-5,8-9,12H,6-7,10-11,19H2,1-3H3,(H2,20,21,25);1-4H/b;3-1+,4-2+
InChIKeyNOHGMCHJQPRVIB-BZGZIVBQSA-N
XLogP2.52
TPSA141.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.57
LogP ≤ 52.52
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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[amino-[1-(2-aminobenzoyl)piperidin-3-yl]methylidene]-2-methoxy-2-methylpropanethioamide;ethane-1,2-diimine 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

(3R)-N'-cyclopropyloxy-1-[2-[(2Z)-2-(2-iminoethylidene)hydrazinyl]benzoyl]piperidine-3-carboximidamide
CID 145074205
(2-aminophenyl)-(3,8-diazabicyclo[3.2.1]octan-3-yl)methanone;ethane-1,2-diimine
CID 145088899
(2-aminophenyl)-piperidin-1-ylmethanone
CID 558730
(2-aminophenyl)-(azepan-1-yl)methanone
CID 726247
1-(2-bromobenzoyl)piperidine-3-carboxamide
CID 24692766
1-(2-ethoxybenzoyl)-N'-hydroxypiperidine-3-carboximidamide
CID 77041537
1-(2-aminobenzoyl)pyrrolidine-3-carboxylic acid
CID 22322640
3-[1-(2-aminobenzoyl)piperidin-3-yl]propanamide;hydrochloride
CID 119945100
1-(2-methylsulfanylbenzoyl)piperidine-3-carbothioamide
CID 79215136
2-[1-(2-aminobenzoyl)piperidin-3-yl]acetic acid
CID 55105002
(2-bromophenyl)-(3-methylpiperidin-1-yl)methanone
CID 2842644
(3S)-1-(4-methoxybenzoyl)piperidine-3-carboximidamide
CID 99975753

Frequently Asked Questions

What is the IUPAC name of N-[amino-[1-(2-aminobenzoyl)piperidin-3-yl]methylidene]-2-methoxy-2-methylpropanethioamide;ethane-1,2-diimine?
The IUPAC name of N-[amino-[1-(2-aminobenzoyl)piperidin-3-yl]methylidene]-2-methoxy-2-methylpropanethioamide;ethane-1,2-diimine (CID 145069748) is N-[amino-[1-(2-aminobenzoyl)piperidin-3-yl]methylidene]-2-methoxy-2-methylpropanethioamide;ethane-1,2-diimine.
What is the SMILES notation for N-[amino-[1-(2-aminobenzoyl)piperidin-3-yl]methylidene]-2-methoxy-2-methylpropanethioamide;ethane-1,2-diimine?
The canonical SMILES for N-[amino-[1-(2-aminobenzoyl)piperidin-3-yl]methylidene]-2-methoxy-2-methylpropanethioamide;ethane-1,2-diimine is COC(C)(C)C(=S)/N=C(\N)C1CCCN(C(=O)c2ccccc2N)C1.[H]/N=C/C=N/[H].
What is the InChIKey of N-[amino-[1-(2-aminobenzoyl)piperidin-3-yl]methylidene]-2-methoxy-2-methylpropanethioamide;ethane-1,2-diimine?
The InChIKey is NOHGMCHJQPRVIB-BZGZIVBQSA-N. The full InChI is InChI=1S/C18H26N4O2S.C2H4N2/c1-18(2,24-3)17(25)21-15(20)12-7-6-10-22(11-12)16(23)13-8-4-5-9-14(13)19;3-1-2-4/h4-5,8-9,12H,6-7,10-11,19H2,1-3H3,(H2,20,21,25);1-4H/b;3-1+,4-2+.
What are the key properties of N-[amino-[1-(2-aminobenzoyl)piperidin-3-yl]methylidene]-2-methoxy-2-methylpropanethioamide;ethane-1,2-diimine?
N-[amino-[1-(2-aminobenzoyl)piperidin-3-yl]methylidene]-2-methoxy-2-methylpropanethioamide;ethane-1,2-diimine has a molecular weight of 418.57 g/mol, XLogP of 2.52, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[1-(2-aminobenzoyl)piperidin-3-yl]methylidene]-2-methoxy-2-methylpropanethioamide;ethane-1,2-diimine is sourced from PubChem (CID 145069748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).