2-cyclohexyl-1-[4-[5-[4-[(N'-cyclohexylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine

C30H38N6S — CID 16655490

IUPAC2-cyclohexyl-1-[4-[5-[4-[(N'-cyclohexylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine
SMILESN/C(=N\C1CCCCC1)Nc1ccc(-c2ccc(-c3ccc(N/C(N)=N/C4CCCCC4)cc3)s2)cc1
InChIInChI=1S/C30H38N6S/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/h11-20,23-24H,1-10H2,(H3,31,33,35)(H3,32,34,36)
InChIKeyPPRNOPURLFMFQK-UHFFFAOYSA-N
MW514.74 g/mol
LogP7.20
Rot. Bonds6

About 2-cyclohexyl-1-[4-[5-[4-[(N'-cyclohexylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine

2-cyclohexyl-1-[4-[5-[4-[(N'-cyclohexylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine (PubChem CID 16655490) has the molecular formula C30H38N6S and a molecular weight of 514.74 g/mol. Its IUPAC name is 2-cyclohexyl-1-[4-[5-[4-[(N'-cyclohexylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine.

Molecular Properties

Compound Name2-cyclohexyl-1-[4-[5-[4-[(N'-cyclohexylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine
PubChem CID16655490
Molecular FormulaC30H38N6S
Molecular Weight514.74 g/mol
Exact Mass514.29
IUPAC Name2-cyclohexyl-1-[4-[5-[4-[(N'-cyclohexylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine
SMILESN/C(=N\C1CCCCC1)Nc1ccc(-c2ccc(-c3ccc(N/C(N)=N/C4CCCCC4)cc3)s2)cc1
InChIInChI=1S/C30H38N6S/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/h11-20,23-24H,1-10H2,(H3,31,33,35)(H3,32,34,36)
InChIKeyPPRNOPURLFMFQK-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 ≤ 500514.74
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-cyclohexyl-1-[4-[5-[4-[(N'-cyclohexylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine?
The IUPAC name of 2-cyclohexyl-1-[4-[5-[4-[(N'-cyclohexylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine (CID 16655490) is 2-cyclohexyl-1-[4-[5-[4-[(N'-cyclohexylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine.
What is the SMILES notation for 2-cyclohexyl-1-[4-[5-[4-[(N'-cyclohexylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine?
The canonical SMILES for 2-cyclohexyl-1-[4-[5-[4-[(N'-cyclohexylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine is N/C(=N\C1CCCCC1)Nc1ccc(-c2ccc(-c3ccc(N/C(N)=N/C4CCCCC4)cc3)s2)cc1.
What is the InChIKey of 2-cyclohexyl-1-[4-[5-[4-[(N'-cyclohexylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine?
The InChIKey is PPRNOPURLFMFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6S/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/h11-20,23-24H,1-10H2,(H3,31,33,35)(H3,32,34,36).
What are the key properties of 2-cyclohexyl-1-[4-[5-[4-[(N'-cyclohexylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine?
2-cyclohexyl-1-[4-[5-[4-[(N'-cyclohexylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine has a molecular weight of 514.74 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-cyclohexyl-1-[4-[5-[4-[(N'-cyclohexylcarbamimidoyl)amino]phenyl]thiophen-2-yl]phenyl]guanidine is sourced from PubChem (CID 16655490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).