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

C32H32Cl2N6S — CID 16655491

IUPAC2-(4-methylphenyl)-1-[4-[5-[4-[[N'-(4-methylphenyl)carbamimidoyl]amino]phenyl]thiophen-2-yl]phenyl]guanidine;dihydrochloride
SMILESCc1ccc(/N=C(\N)Nc2ccc(-c3ccc(-c4ccc(N/C(N)=N/c5ccc(C)cc5)cc4)s3)cc2)cc1.Cl.Cl
InChIInChI=1S/C32H30N6S.2ClH/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);2*1H
InChIKeyXHZWFIXKCCAVCB-UHFFFAOYSA-N
MW603.62 g/mol
LogP8.66
Rot. Bonds6

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

2-(4-methylphenyl)-1-[4-[5-[4-[[N'-(4-methylphenyl)carbamimidoyl]amino]phenyl]thiophen-2-yl]phenyl]guanidine;dihydrochloride (PubChem CID 16655491) has the molecular formula C32H32Cl2N6S and a molecular weight of 603.62 g/mol. Its IUPAC name is 2-(4-methylphenyl)-1-[4-[5-[4-[[N'-(4-methylphenyl)carbamimidoyl]amino]phenyl]thiophen-2-yl]phenyl]guanidine;dihydrochloride.

Molecular Properties

Compound Name2-(4-methylphenyl)-1-[4-[5-[4-[[N'-(4-methylphenyl)carbamimidoyl]amino]phenyl]thiophen-2-yl]phenyl]guanidine;dihydrochloride
PubChem CID16655491
Molecular FormulaC32H32Cl2N6S
Molecular Weight603.62 g/mol
Exact Mass602.18
IUPAC Name2-(4-methylphenyl)-1-[4-[5-[4-[[N'-(4-methylphenyl)carbamimidoyl]amino]phenyl]thiophen-2-yl]phenyl]guanidine;dihydrochloride
SMILESCc1ccc(/N=C(\N)Nc2ccc(-c3ccc(-c4ccc(N/C(N)=N/c5ccc(C)cc5)cc4)s3)cc2)cc1.Cl.Cl
InChIInChI=1S/C32H30N6S.2ClH/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);2*1H
InChIKeyXHZWFIXKCCAVCB-UHFFFAOYSA-N
XLogP8.66
TPSA100.82 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.62
LogP ≤ 58.66
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-methylphenyl)-1-[4-[5-[4-[[N'-(4-methylphenyl)carbamimidoyl]amino]phenyl]thiophen-2-yl]phenyl]guanidine;dihydrochloride?
The IUPAC name of 2-(4-methylphenyl)-1-[4-[5-[4-[[N'-(4-methylphenyl)carbamimidoyl]amino]phenyl]thiophen-2-yl]phenyl]guanidine;dihydrochloride (CID 16655491) is 2-(4-methylphenyl)-1-[4-[5-[4-[[N'-(4-methylphenyl)carbamimidoyl]amino]phenyl]thiophen-2-yl]phenyl]guanidine;dihydrochloride.
What is the SMILES notation for 2-(4-methylphenyl)-1-[4-[5-[4-[[N'-(4-methylphenyl)carbamimidoyl]amino]phenyl]thiophen-2-yl]phenyl]guanidine;dihydrochloride?
The canonical SMILES for 2-(4-methylphenyl)-1-[4-[5-[4-[[N'-(4-methylphenyl)carbamimidoyl]amino]phenyl]thiophen-2-yl]phenyl]guanidine;dihydrochloride is Cc1ccc(/N=C(\N)Nc2ccc(-c3ccc(-c4ccc(N/C(N)=N/c5ccc(C)cc5)cc4)s3)cc2)cc1.Cl.Cl.
What is the InChIKey of 2-(4-methylphenyl)-1-[4-[5-[4-[[N'-(4-methylphenyl)carbamimidoyl]amino]phenyl]thiophen-2-yl]phenyl]guanidine;dihydrochloride?
The InChIKey is XHZWFIXKCCAVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N6S.2ClH/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);2*1H.
What are the key properties of 2-(4-methylphenyl)-1-[4-[5-[4-[[N'-(4-methylphenyl)carbamimidoyl]amino]phenyl]thiophen-2-yl]phenyl]guanidine;dihydrochloride?
2-(4-methylphenyl)-1-[4-[5-[4-[[N'-(4-methylphenyl)carbamimidoyl]amino]phenyl]thiophen-2-yl]phenyl]guanidine;dihydrochloride has a molecular weight of 603.62 g/mol, XLogP of 8.66, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-1-[4-[5-[4-[[N'-(4-methylphenyl)carbamimidoyl]amino]phenyl]thiophen-2-yl]phenyl]guanidine;dihydrochloride is sourced from PubChem (CID 16655491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).