1-phenyl-3-[4-[5-[4-[(N-phenylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine

C30H26N6S — CID 135848628

IUPAC1-phenyl-3-[4-[5-[4-[(N-phenylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine
SMILES[H]/N=C(\Nc1ccccc1)Nc1ccc(-c2ccc(-c3ccc(N/C(=N/[H])Nc4ccccc4)cc3)s2)cc1
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
LogP8.00
Rot. Bonds6

About 1-phenyl-3-[4-[5-[4-[(N-phenylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine

1-phenyl-3-[4-[5-[4-[(N-phenylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine (PubChem CID 135848628) has the molecular formula C30H26N6S and a molecular weight of 502.65 g/mol. Its IUPAC name is 1-phenyl-3-[4-[5-[4-[(N-phenylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine.

Molecular Properties

Compound Name1-phenyl-3-[4-[5-[4-[(N-phenylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine
PubChem CID135848628
Molecular FormulaC30H26N6S
Molecular Weight502.65 g/mol
Exact Mass502.19
IUPAC Name1-phenyl-3-[4-[5-[4-[(N-phenylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine
SMILES[H]/N=C(\Nc1ccccc1)Nc1ccc(-c2ccc(-c3ccc(N/C(=N/[H])Nc4ccccc4)cc3)s2)cc1
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
XLogP8.00
TPSA95.82 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500502.65
LogP ≤ 58.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-phenyl-3-[4-[5-[4-[(N-phenylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine 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 1-phenyl-3-[4-[5-[4-[(N-phenylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine?
The IUPAC name of 1-phenyl-3-[4-[5-[4-[(N-phenylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine (CID 135848628) is 1-phenyl-3-[4-[5-[4-[(N-phenylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine.
What is the SMILES notation for 1-phenyl-3-[4-[5-[4-[(N-phenylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine?
The canonical SMILES for 1-phenyl-3-[4-[5-[4-[(N-phenylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine is [H]/N=C(\Nc1ccccc1)Nc1ccc(-c2ccc(-c3ccc(N/C(=N/[H])Nc4ccccc4)cc3)s2)cc1.
What is the InChIKey of 1-phenyl-3-[4-[5-[4-[(N-phenylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine?
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 1-phenyl-3-[4-[5-[4-[(N-phenylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine?
1-phenyl-3-[4-[5-[4-[(N-phenylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine has a molecular weight of 502.65 g/mol, XLogP of 8.00, 6 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[4-[5-[4-[(N-phenylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine is sourced from PubChem (CID 135848628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).