4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide

C18H19N5OS — CID 46185630

IUPAC4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide
SMILESNC(N)=NC(CCC(=O)Nc1ccc2cnccc2c1)c1cccs1
InChIInChI=1S/C18H19N5OS/c19-18(20)23-15(16-2-1-9-25-16)5-6-17(24)22-14-4-3-13-11-21-8-7-12(13)10-14/h1-4,7-11,15H,5-6H2,(H,22,24)(H4,19,20,23)
InChIKeySVNCYPXKDUWSLR-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.03
Rot. Bonds6

About 4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide

4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide (PubChem CID 46185630) has the molecular formula C18H19N5OS and a molecular weight of 353.45 g/mol. Its IUPAC name is 4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide.

Molecular Properties

Compound Name4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide
PubChem CID46185630
Molecular FormulaC18H19N5OS
Molecular Weight353.45 g/mol
Exact Mass353.13
IUPAC Name4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide
SMILESNC(N)=NC(CCC(=O)Nc1ccc2cnccc2c1)c1cccs1
InChIInChI=1S/C18H19N5OS/c19-18(20)23-15(16-2-1-9-25-16)5-6-17(24)22-14-4-3-13-11-21-8-7-12(13)10-14/h1-4,7-11,15H,5-6H2,(H,22,24)(H4,19,20,23)
InChIKeySVNCYPXKDUWSLR-UHFFFAOYSA-N
XLogP3.03
TPSA106.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide?
The IUPAC name of 4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide (CID 46185630) is 4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide.
What is the SMILES notation for 4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide?
The canonical SMILES for 4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide is NC(N)=NC(CCC(=O)Nc1ccc2cnccc2c1)c1cccs1.
What is the InChIKey of 4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide?
The InChIKey is SVNCYPXKDUWSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5OS/c19-18(20)23-15(16-2-1-9-25-16)5-6-17(24)22-14-4-3-13-11-21-8-7-12(13)10-14/h1-4,7-11,15H,5-6H2,(H,22,24)(H4,19,20,23).
What are the key properties of 4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide?
4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide has a molecular weight of 353.45 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diaminomethylideneamino)-N-isoquinolin-6-yl-4-thiophen-2-ylbutanamide is sourced from PubChem (CID 46185630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).