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

C32H30N6S — CID 135848631

IUPAC1-(4-methylphenyl)-3-[4-[5-[4-[[N-(4-methylphenyl)carbamimidoyl]amino]phenyl]thiophen-2-yl]phenyl]guanidine
SMILES[H]/N=C(\Nc1ccc(C)cc1)Nc1ccc(-c2ccc(-c3ccc(N/C(=N/[H])Nc4ccc(C)cc4)cc3)s2)cc1
InChIInChI=1S/C32H30N6S/c1-21-3-11-25(12-4-21)35-31(33)37-27-15-7-23(8-16-27)29-19-20-30(39-29)24-9-17-28(18-10-24)38-32(34)36-26-13-5-22(2)6-14-26/h3-20H,1-2H3,(H3,33,35,37)(H3,34,36,38)
InChIKeyQTJRLGKNYJCBEP-UHFFFAOYSA-N
MW530.70 g/mol
LogP8.62
Rot. Bonds6

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

1-(4-methylphenyl)-3-[4-[5-[4-[[N-(4-methylphenyl)carbamimidoyl]amino]phenyl]thiophen-2-yl]phenyl]guanidine (PubChem CID 135848631) has the molecular formula C32H30N6S and a molecular weight of 530.70 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[4-[5-[4-[[N-(4-methylphenyl)carbamimidoyl]amino]phenyl]thiophen-2-yl]phenyl]guanidine.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[4-[5-[4-[[N-(4-methylphenyl)carbamimidoyl]amino]phenyl]thiophen-2-yl]phenyl]guanidine
PubChem CID135848631
Molecular FormulaC32H30N6S
Molecular Weight530.70 g/mol
Exact Mass530.23
IUPAC Name1-(4-methylphenyl)-3-[4-[5-[4-[[N-(4-methylphenyl)carbamimidoyl]amino]phenyl]thiophen-2-yl]phenyl]guanidine
SMILES[H]/N=C(\Nc1ccc(C)cc1)Nc1ccc(-c2ccc(-c3ccc(N/C(=N/[H])Nc4ccc(C)cc4)cc3)s2)cc1
InChIInChI=1S/C32H30N6S/c1-21-3-11-25(12-4-21)35-31(33)37-27-15-7-23(8-16-27)29-19-20-30(39-29)24-9-17-28(18-10-24)38-32(34)36-26-13-5-22(2)6-14-26/h3-20H,1-2H3,(H3,33,35,37)(H3,34,36,38)
InChIKeyQTJRLGKNYJCBEP-UHFFFAOYSA-N
XLogP8.62
TPSA95.82 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500530.70
LogP ≤ 58.62
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-(4-methylphenyl)-3-[4-[5-[4-[[N-(4-methylphenyl)carbamimidoyl]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-(4-methylphenyl)-3-[4-[5-[4-[[N-(4-methylphenyl)carbamimidoyl]amino]phenyl]thiophen-2-yl]phenyl]guanidine?
The IUPAC name of 1-(4-methylphenyl)-3-[4-[5-[4-[[N-(4-methylphenyl)carbamimidoyl]amino]phenyl]thiophen-2-yl]phenyl]guanidine (CID 135848631) is 1-(4-methylphenyl)-3-[4-[5-[4-[[N-(4-methylphenyl)carbamimidoyl]amino]phenyl]thiophen-2-yl]phenyl]guanidine.
What is the SMILES notation for 1-(4-methylphenyl)-3-[4-[5-[4-[[N-(4-methylphenyl)carbamimidoyl]amino]phenyl]thiophen-2-yl]phenyl]guanidine?
The canonical SMILES for 1-(4-methylphenyl)-3-[4-[5-[4-[[N-(4-methylphenyl)carbamimidoyl]amino]phenyl]thiophen-2-yl]phenyl]guanidine is [H]/N=C(\Nc1ccc(C)cc1)Nc1ccc(-c2ccc(-c3ccc(N/C(=N/[H])Nc4ccc(C)cc4)cc3)s2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[4-[5-[4-[[N-(4-methylphenyl)carbamimidoyl]amino]phenyl]thiophen-2-yl]phenyl]guanidine?
The InChIKey is QTJRLGKNYJCBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N6S/c1-21-3-11-25(12-4-21)35-31(33)37-27-15-7-23(8-16-27)29-19-20-30(39-29)24-9-17-28(18-10-24)38-32(34)36-26-13-5-22(2)6-14-26/h3-20H,1-2H3,(H3,33,35,37)(H3,34,36,38).
What are the key properties of 1-(4-methylphenyl)-3-[4-[5-[4-[[N-(4-methylphenyl)carbamimidoyl]amino]phenyl]thiophen-2-yl]phenyl]guanidine?
1-(4-methylphenyl)-3-[4-[5-[4-[[N-(4-methylphenyl)carbamimidoyl]amino]phenyl]thiophen-2-yl]phenyl]guanidine has a molecular weight of 530.70 g/mol, XLogP of 8.62, 6 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[4-[5-[4-[[N-(4-methylphenyl)carbamimidoyl]amino]phenyl]thiophen-2-yl]phenyl]guanidine is sourced from PubChem (CID 135848631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).