N'-[4-[4-(4-anilinoanilino)butyl]phenyl]thiophene-2-carboximidamide

C27H28N4S — CID 22646381

IUPACN'-[4-[4-(4-anilinoanilino)butyl]phenyl]thiophene-2-carboximidamide
SMILESN/C(=N\c1ccc(CCCCNc2ccc(Nc3ccccc3)cc2)cc1)c1cccs1
InChIInChI=1S/C27H28N4S/c28-27(26-10-6-20-32-26)31-25-13-11-21(12-14-25)7-4-5-19-29-22-15-17-24(18-16-22)30-23-8-2-1-3-9-23/h1-3,6,8-18,20,29-30H,4-5,7,19H2,(H2,28,31)
InChIKeyVJKTYRYGNWPFIM-UHFFFAOYSA-N
MW440.62 g/mol
LogP6.96
Rot. Bonds10

About N'-[4-[4-(4-anilinoanilino)butyl]phenyl]thiophene-2-carboximidamide

N'-[4-[4-(4-anilinoanilino)butyl]phenyl]thiophene-2-carboximidamide (PubChem CID 22646381) has the molecular formula C27H28N4S and a molecular weight of 440.62 g/mol. Its IUPAC name is N'-[4-[4-(4-anilinoanilino)butyl]phenyl]thiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-[4-[4-(4-anilinoanilino)butyl]phenyl]thiophene-2-carboximidamide
PubChem CID22646381
Molecular FormulaC27H28N4S
Molecular Weight440.62 g/mol
Exact Mass440.20
IUPAC NameN'-[4-[4-(4-anilinoanilino)butyl]phenyl]thiophene-2-carboximidamide
SMILESN/C(=N\c1ccc(CCCCNc2ccc(Nc3ccccc3)cc2)cc1)c1cccs1
InChIInChI=1S/C27H28N4S/c28-27(26-10-6-20-32-26)31-25-13-11-21(12-14-25)7-4-5-19-29-22-15-17-24(18-16-22)30-23-8-2-1-3-9-23/h1-3,6,8-18,20,29-30H,4-5,7,19H2,(H2,28,31)
InChIKeyVJKTYRYGNWPFIM-UHFFFAOYSA-N
XLogP6.96
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 56.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'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'-[4-[4-(4-anilinoanilino)butyl]phenyl]thiophene-2-carboximidamide?
The IUPAC name of N'-[4-[4-(4-anilinoanilino)butyl]phenyl]thiophene-2-carboximidamide (CID 22646381) is N'-[4-[4-(4-anilinoanilino)butyl]phenyl]thiophene-2-carboximidamide.
What is the SMILES notation for N'-[4-[4-(4-anilinoanilino)butyl]phenyl]thiophene-2-carboximidamide?
The canonical SMILES for N'-[4-[4-(4-anilinoanilino)butyl]phenyl]thiophene-2-carboximidamide is N/C(=N\c1ccc(CCCCNc2ccc(Nc3ccccc3)cc2)cc1)c1cccs1.
What is the InChIKey of N'-[4-[4-(4-anilinoanilino)butyl]phenyl]thiophene-2-carboximidamide?
The InChIKey is VJKTYRYGNWPFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4S/c28-27(26-10-6-20-32-26)31-25-13-11-21(12-14-25)7-4-5-19-29-22-15-17-24(18-16-22)30-23-8-2-1-3-9-23/h1-3,6,8-18,20,29-30H,4-5,7,19H2,(H2,28,31).
What are the key properties of N'-[4-[4-(4-anilinoanilino)butyl]phenyl]thiophene-2-carboximidamide?
N'-[4-[4-(4-anilinoanilino)butyl]phenyl]thiophene-2-carboximidamide has a molecular weight of 440.62 g/mol, XLogP of 6.96, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[4-(4-anilinoanilino)butyl]phenyl]thiophene-2-carboximidamide is sourced from PubChem (CID 22646381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).