4-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide

C19H26N4OS — CID 111072105

IUPAC4-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide
SMILESCCC(C)NC(=O)c1ccc(C/N=C(\N)NCCc2cccs2)cc1
InChIInChI=1S/C19H26N4OS/c1-3-14(2)23-18(24)16-8-6-15(7-9-16)13-22-19(20)21-11-10-17-5-4-12-25-17/h4-9,12,14H,3,10-11,13H2,1-2H3,(H,23,24)(H3,20,21,22)
InChIKeyCRQSYKXIWOLULP-UHFFFAOYSA-N
MW358.51 g/mol
LogP2.92
Rot. Bonds8

About 4-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide

4-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide (PubChem CID 111072105) has the molecular formula C19H26N4OS and a molecular weight of 358.51 g/mol. Its IUPAC name is 4-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide.

Molecular Properties

Compound Name4-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide
PubChem CID111072105
Molecular FormulaC19H26N4OS
Molecular Weight358.51 g/mol
Exact Mass358.18
IUPAC Name4-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide
SMILESCCC(C)NC(=O)c1ccc(C/N=C(\N)NCCc2cccs2)cc1
InChIInChI=1S/C19H26N4OS/c1-3-14(2)23-18(24)16-8-6-15(7-9-16)13-22-19(20)21-11-10-17-5-4-12-25-17/h4-9,12,14H,3,10-11,13H2,1-2H3,(H,23,24)(H3,20,21,22)
InChIKeyCRQSYKXIWOLULP-UHFFFAOYSA-N
XLogP2.92
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide 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

4-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide
CID 111072079
2-[[4-(ethoxymethyl)phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111054119
2-[(4-methylsulfanylphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111079364
1-butan-2-yl-2-(thiophen-2-ylmethyl)guanidine
CID 110919590
4-[[[ethylamino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]benzamide
CID 111349236
N-butan-2-yl-3-[[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111348923
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111101223
1-butan-2-yl-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 110945359
2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111047412
N-butan-2-yl-4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110944119
4-(aminomethyl)-N-(1-thiophen-2-ylpropan-2-yl)benzamide
CID 43705091
4-(methoxymethyl)-N-(2-thiophen-2-ylethyl)benzamide
CID 27770290

Frequently Asked Questions

What is the IUPAC name of 4-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide?
The IUPAC name of 4-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide (CID 111072105) is 4-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide.
What is the SMILES notation for 4-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide?
The canonical SMILES for 4-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide is CCC(C)NC(=O)c1ccc(C/N=C(\N)NCCc2cccs2)cc1.
What is the InChIKey of 4-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide?
The InChIKey is CRQSYKXIWOLULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS/c1-3-14(2)23-18(24)16-8-6-15(7-9-16)13-22-19(20)21-11-10-17-5-4-12-25-17/h4-9,12,14H,3,10-11,13H2,1-2H3,(H,23,24)(H3,20,21,22).
What are the key properties of 4-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide?
4-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide has a molecular weight of 358.51 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[amino-(2-thiophen-2-ylethylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide is sourced from PubChem (CID 111072105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).