N'-[3-[2-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methylamino]ethyl]phenyl]thiophene-2-carboximidamide

C25H25N5S2 — CID 72725797

IUPACN'-[3-[2-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methylamino]ethyl]phenyl]thiophene-2-carboximidamide
SMILESN/C(=N\c1cccc(CCNCc2cccc(/N=C(\N)c3cccs3)c2)c1)c1cccs1
InChIInChI=1S/C25H25N5S2/c26-24(22-9-3-13-31-22)29-20-7-1-5-18(15-20)11-12-28-17-19-6-2-8-21(16-19)30-25(27)23-10-4-14-32-23/h1-10,13-16,28H,11-12,17H2,(H2,26,29)(H2,27,30)
InChIKeyXOPUOZGTJJXXTH-UHFFFAOYSA-N
MW459.64 g/mol
LogP5.22
Rot. Bonds9

About N'-[3-[2-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methylamino]ethyl]phenyl]thiophene-2-carboximidamide

N'-[3-[2-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methylamino]ethyl]phenyl]thiophene-2-carboximidamide (PubChem CID 72725797) has the molecular formula C25H25N5S2 and a molecular weight of 459.64 g/mol. Its IUPAC name is N'-[3-[2-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methylamino]ethyl]phenyl]thiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-[3-[2-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methylamino]ethyl]phenyl]thiophene-2-carboximidamide
PubChem CID72725797
Molecular FormulaC25H25N5S2
Molecular Weight459.64 g/mol
Exact Mass459.16
IUPAC NameN'-[3-[2-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methylamino]ethyl]phenyl]thiophene-2-carboximidamide
SMILESN/C(=N\c1cccc(CCNCc2cccc(/N=C(\N)c3cccs3)c2)c1)c1cccs1
InChIInChI=1S/C25H25N5S2/c26-24(22-9-3-13-31-22)29-20-7-1-5-18(15-20)11-12-28-17-19-6-2-8-21(16-19)30-25(27)23-10-4-14-32-23/h1-10,13-16,28H,11-12,17H2,(H2,26,29)(H2,27,30)
InChIKeyXOPUOZGTJJXXTH-UHFFFAOYSA-N
XLogP5.22
TPSA88.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.64
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[3-[2-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methylamino]ethyl]phenyl]thiophene-2-carboximidamide?
The IUPAC name of N'-[3-[2-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methylamino]ethyl]phenyl]thiophene-2-carboximidamide (CID 72725797) is N'-[3-[2-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methylamino]ethyl]phenyl]thiophene-2-carboximidamide.
What is the SMILES notation for N'-[3-[2-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methylamino]ethyl]phenyl]thiophene-2-carboximidamide?
The canonical SMILES for N'-[3-[2-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methylamino]ethyl]phenyl]thiophene-2-carboximidamide is N/C(=N\c1cccc(CCNCc2cccc(/N=C(\N)c3cccs3)c2)c1)c1cccs1.
What is the InChIKey of N'-[3-[2-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methylamino]ethyl]phenyl]thiophene-2-carboximidamide?
The InChIKey is XOPUOZGTJJXXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5S2/c26-24(22-9-3-13-31-22)29-20-7-1-5-18(15-20)11-12-28-17-19-6-2-8-21(16-19)30-25(27)23-10-4-14-32-23/h1-10,13-16,28H,11-12,17H2,(H2,26,29)(H2,27,30).
What are the key properties of N'-[3-[2-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methylamino]ethyl]phenyl]thiophene-2-carboximidamide?
N'-[3-[2-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methylamino]ethyl]phenyl]thiophene-2-carboximidamide has a molecular weight of 459.64 g/mol, XLogP of 5.22, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[2-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methylamino]ethyl]phenyl]thiophene-2-carboximidamide is sourced from PubChem (CID 72725797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).