N'-[4-[2-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methyl-ethylamino]ethyl]phenyl]thiophene-2-carboximidamide

C27H29N5S2 — CID 72725799

IUPACN'-[4-[2-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methyl-ethylamino]ethyl]phenyl]thiophene-2-carboximidamide
SMILESCCN(CCc1ccc(/N=C(\N)c2cccs2)cc1)Cc1cccc(/N=C(\N)c2cccs2)c1
InChIInChI=1S/C27H29N5S2/c1-2-32(19-21-6-3-7-23(18-21)31-27(29)25-9-5-17-34-25)15-14-20-10-12-22(13-11-20)30-26(28)24-8-4-16-33-24/h3-13,16-18H,2,14-15,19H2,1H3,(H2,28,30)(H2,29,31)
InChIKeyZAOJVZLLICOZMJ-UHFFFAOYSA-N
MW487.70 g/mol
LogP5.95
Rot. Bonds10

About N'-[4-[2-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methyl-ethylamino]ethyl]phenyl]thiophene-2-carboximidamide

N'-[4-[2-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methyl-ethylamino]ethyl]phenyl]thiophene-2-carboximidamide (PubChem CID 72725799) has the molecular formula C27H29N5S2 and a molecular weight of 487.70 g/mol. Its IUPAC name is N'-[4-[2-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methyl-ethylamino]ethyl]phenyl]thiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-[4-[2-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methyl-ethylamino]ethyl]phenyl]thiophene-2-carboximidamide
PubChem CID72725799
Molecular FormulaC27H29N5S2
Molecular Weight487.70 g/mol
Exact Mass487.19
IUPAC NameN'-[4-[2-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methyl-ethylamino]ethyl]phenyl]thiophene-2-carboximidamide
SMILESCCN(CCc1ccc(/N=C(\N)c2cccs2)cc1)Cc1cccc(/N=C(\N)c2cccs2)c1
InChIInChI=1S/C27H29N5S2/c1-2-32(19-21-6-3-7-23(18-21)31-27(29)25-9-5-17-34-25)15-14-20-10-12-22(13-11-20)30-26(28)24-8-4-16-33-24/h3-13,16-18H,2,14-15,19H2,1H3,(H2,28,30)(H2,29,31)
InChIKeyZAOJVZLLICOZMJ-UHFFFAOYSA-N
XLogP5.95
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.70
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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'-[4-[2-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methyl-ethylamino]ethyl]phenyl]thiophene-2-carboximidamide?
The IUPAC name of N'-[4-[2-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methyl-ethylamino]ethyl]phenyl]thiophene-2-carboximidamide (CID 72725799) is N'-[4-[2-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methyl-ethylamino]ethyl]phenyl]thiophene-2-carboximidamide.
What is the SMILES notation for N'-[4-[2-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methyl-ethylamino]ethyl]phenyl]thiophene-2-carboximidamide?
The canonical SMILES for N'-[4-[2-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methyl-ethylamino]ethyl]phenyl]thiophene-2-carboximidamide is CCN(CCc1ccc(/N=C(\N)c2cccs2)cc1)Cc1cccc(/N=C(\N)c2cccs2)c1.
What is the InChIKey of N'-[4-[2-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methyl-ethylamino]ethyl]phenyl]thiophene-2-carboximidamide?
The InChIKey is ZAOJVZLLICOZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5S2/c1-2-32(19-21-6-3-7-23(18-21)31-27(29)25-9-5-17-34-25)15-14-20-10-12-22(13-11-20)30-26(28)24-8-4-16-33-24/h3-13,16-18H,2,14-15,19H2,1H3,(H2,28,30)(H2,29,31).
What are the key properties of N'-[4-[2-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methyl-ethylamino]ethyl]phenyl]thiophene-2-carboximidamide?
N'-[4-[2-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methyl-ethylamino]ethyl]phenyl]thiophene-2-carboximidamide has a molecular weight of 487.70 g/mol, XLogP of 5.95, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[2-[[3-[[amino(thiophen-2-yl)methylidene]amino]phenyl]methyl-ethylamino]ethyl]phenyl]thiophene-2-carboximidamide is sourced from PubChem (CID 72725799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).