2-[4-[5-[4-[[amino(anilino)methylidene]amino]phenyl]thiophen-2-yl]phenyl]-1-phenylguanidine

C30H26N6S — CID 16655426

IUPAC2-[4-[5-[4-[[amino(anilino)methylidene]amino]phenyl]thiophen-2-yl]phenyl]-1-phenylguanidine
SMILESN/C(=N\c1ccc(-c2ccc(-c3ccc(/N=C(\N)Nc4ccccc4)cc3)s2)cc1)Nc1ccccc1
InChIInChI=1S/C30H26N6S/c31-29(33-23-7-3-1-4-8-23)35-25-15-11-21(12-16-25)27-19-20-28(37-27)22-13-17-26(18-14-22)36-30(32)34-24-9-5-2-6-10-24/h1-20H,(H3,31,33,35)(H3,32,34,36)
InChIKeyNGQUOKUCKDGULI-UHFFFAOYSA-N
MW502.65 g/mol
LogP7.20
Rot. Bonds6

About 2-[4-[5-[4-[[amino(anilino)methylidene]amino]phenyl]thiophen-2-yl]phenyl]-1-phenylguanidine

2-[4-[5-[4-[[amino(anilino)methylidene]amino]phenyl]thiophen-2-yl]phenyl]-1-phenylguanidine (PubChem CID 16655426) has the molecular formula C30H26N6S and a molecular weight of 502.65 g/mol. Its IUPAC name is 2-[4-[5-[4-[[amino(anilino)methylidene]amino]phenyl]thiophen-2-yl]phenyl]-1-phenylguanidine.

Molecular Properties

Compound Name2-[4-[5-[4-[[amino(anilino)methylidene]amino]phenyl]thiophen-2-yl]phenyl]-1-phenylguanidine
PubChem CID16655426
Molecular FormulaC30H26N6S
Molecular Weight502.65 g/mol
Exact Mass502.19
IUPAC Name2-[4-[5-[4-[[amino(anilino)methylidene]amino]phenyl]thiophen-2-yl]phenyl]-1-phenylguanidine
SMILESN/C(=N\c1ccc(-c2ccc(-c3ccc(/N=C(\N)Nc4ccccc4)cc3)s2)cc1)Nc1ccccc1
InChIInChI=1S/C30H26N6S/c31-29(33-23-7-3-1-4-8-23)35-25-15-11-21(12-16-25)27-19-20-28(37-27)22-13-17-26(18-14-22)36-30(32)34-24-9-5-2-6-10-24/h1-20H,(H3,31,33,35)(H3,32,34,36)
InChIKeyNGQUOKUCKDGULI-UHFFFAOYSA-N
XLogP7.20
TPSA100.82 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.65
LogP ≤ 57.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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 2-[4-[5-[4-[[amino(anilino)methylidene]amino]phenyl]thiophen-2-yl]phenyl]-1-phenylguanidine?
The IUPAC name of 2-[4-[5-[4-[[amino(anilino)methylidene]amino]phenyl]thiophen-2-yl]phenyl]-1-phenylguanidine (CID 16655426) is 2-[4-[5-[4-[[amino(anilino)methylidene]amino]phenyl]thiophen-2-yl]phenyl]-1-phenylguanidine.
What is the SMILES notation for 2-[4-[5-[4-[[amino(anilino)methylidene]amino]phenyl]thiophen-2-yl]phenyl]-1-phenylguanidine?
The canonical SMILES for 2-[4-[5-[4-[[amino(anilino)methylidene]amino]phenyl]thiophen-2-yl]phenyl]-1-phenylguanidine is N/C(=N\c1ccc(-c2ccc(-c3ccc(/N=C(\N)Nc4ccccc4)cc3)s2)cc1)Nc1ccccc1.
What is the InChIKey of 2-[4-[5-[4-[[amino(anilino)methylidene]amino]phenyl]thiophen-2-yl]phenyl]-1-phenylguanidine?
The InChIKey is NGQUOKUCKDGULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6S/c31-29(33-23-7-3-1-4-8-23)35-25-15-11-21(12-16-25)27-19-20-28(37-27)22-13-17-26(18-14-22)36-30(32)34-24-9-5-2-6-10-24/h1-20H,(H3,31,33,35)(H3,32,34,36).
What are the key properties of 2-[4-[5-[4-[[amino(anilino)methylidene]amino]phenyl]thiophen-2-yl]phenyl]-1-phenylguanidine?
2-[4-[5-[4-[[amino(anilino)methylidene]amino]phenyl]thiophen-2-yl]phenyl]-1-phenylguanidine has a molecular weight of 502.65 g/mol, XLogP of 7.20, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[4-[[amino(anilino)methylidene]amino]phenyl]thiophen-2-yl]phenyl]-1-phenylguanidine is sourced from PubChem (CID 16655426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).