2-[3-[3,5-difluoro-4-[[5-(4-methylphenyl)-3-propan-2-yl-4H-azepin-7-yl]sulfanylmethyl]phenyl]propyl]guanidine

C27H32F2N4S — CID 91585642

IUPAC2-[3-[3,5-difluoro-4-[[5-(4-methylphenyl)-3-propan-2-yl-4H-azepin-7-yl]sulfanylmethyl]phenyl]propyl]guanidine
SMILESCc1ccc(C2=CC(SCc3c(F)cc(CCCN=C(N)N)cc3F)=NC=C(C(C)C)C2)cc1
InChIInChI=1S/C27H32F2N4S/c1-17(2)22-13-21(20-8-6-18(3)7-9-20)14-26(33-15-22)34-16-23-24(28)11-19(12-25(23)29)5-4-10-32-27(30)31/h6-9,11-12,14-15,17H,4-5,10,13,16H2,1-3H3,(H4,30,31,32)
InChIKeyVCOLUKYKZMPGSE-UHFFFAOYSA-N
MW482.64 g/mol
LogP6.14
Rot. Bonds8

About 2-[3-[3,5-difluoro-4-[[5-(4-methylphenyl)-3-propan-2-yl-4H-azepin-7-yl]sulfanylmethyl]phenyl]propyl]guanidine

2-[3-[3,5-difluoro-4-[[5-(4-methylphenyl)-3-propan-2-yl-4H-azepin-7-yl]sulfanylmethyl]phenyl]propyl]guanidine (PubChem CID 91585642) has the molecular formula C27H32F2N4S and a molecular weight of 482.64 g/mol. Its IUPAC name is 2-[3-[3,5-difluoro-4-[[5-(4-methylphenyl)-3-propan-2-yl-4H-azepin-7-yl]sulfanylmethyl]phenyl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[3,5-difluoro-4-[[5-(4-methylphenyl)-3-propan-2-yl-4H-azepin-7-yl]sulfanylmethyl]phenyl]propyl]guanidine
PubChem CID91585642
Molecular FormulaC27H32F2N4S
Molecular Weight482.64 g/mol
Exact Mass482.23
IUPAC Name2-[3-[3,5-difluoro-4-[[5-(4-methylphenyl)-3-propan-2-yl-4H-azepin-7-yl]sulfanylmethyl]phenyl]propyl]guanidine
SMILESCc1ccc(C2=CC(SCc3c(F)cc(CCCN=C(N)N)cc3F)=NC=C(C(C)C)C2)cc1
InChIInChI=1S/C27H32F2N4S/c1-17(2)22-13-21(20-8-6-18(3)7-9-20)14-26(33-15-22)34-16-23-24(28)11-19(12-25(23)29)5-4-10-32-27(30)31/h6-9,11-12,14-15,17H,4-5,10,13,16H2,1-3H3,(H4,30,31,32)
InChIKeyVCOLUKYKZMPGSE-UHFFFAOYSA-N
XLogP6.14
TPSA76.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.64
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(4-fluorophenyl)methyl N'-ethylcarbamimidothioate
CID 8774927
bis(4-fluorophenyl)methyl N'-propylcarbamimidothioate
CID 8775374
bis(4-fluorophenyl)methyl N'-(3-methylbutyl)carbamimidothioate
CID 8775898
bis(4-fluorophenyl)methyl N'-butylcarbamimidothioate
CID 8776225
bis(4-fluorophenyl)methyl N'-[(2R)-6-methylheptan-2-yl]carbamimidothioate
CID 9357992
bis(4-fluorophenyl)methyl N'-[(2S)-6-methylheptan-2-yl]carbamimidothioate
CID 9357994

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,5-difluoro-4-[[5-(4-methylphenyl)-3-propan-2-yl-4H-azepin-7-yl]sulfanylmethyl]phenyl]propyl]guanidine?
The IUPAC name of 2-[3-[3,5-difluoro-4-[[5-(4-methylphenyl)-3-propan-2-yl-4H-azepin-7-yl]sulfanylmethyl]phenyl]propyl]guanidine (CID 91585642) is 2-[3-[3,5-difluoro-4-[[5-(4-methylphenyl)-3-propan-2-yl-4H-azepin-7-yl]sulfanylmethyl]phenyl]propyl]guanidine.
What is the SMILES notation for 2-[3-[3,5-difluoro-4-[[5-(4-methylphenyl)-3-propan-2-yl-4H-azepin-7-yl]sulfanylmethyl]phenyl]propyl]guanidine?
The canonical SMILES for 2-[3-[3,5-difluoro-4-[[5-(4-methylphenyl)-3-propan-2-yl-4H-azepin-7-yl]sulfanylmethyl]phenyl]propyl]guanidine is Cc1ccc(C2=CC(SCc3c(F)cc(CCCN=C(N)N)cc3F)=NC=C(C(C)C)C2)cc1.
What is the InChIKey of 2-[3-[3,5-difluoro-4-[[5-(4-methylphenyl)-3-propan-2-yl-4H-azepin-7-yl]sulfanylmethyl]phenyl]propyl]guanidine?
The InChIKey is VCOLUKYKZMPGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F2N4S/c1-17(2)22-13-21(20-8-6-18(3)7-9-20)14-26(33-15-22)34-16-23-24(28)11-19(12-25(23)29)5-4-10-32-27(30)31/h6-9,11-12,14-15,17H,4-5,10,13,16H2,1-3H3,(H4,30,31,32).
What are the key properties of 2-[3-[3,5-difluoro-4-[[5-(4-methylphenyl)-3-propan-2-yl-4H-azepin-7-yl]sulfanylmethyl]phenyl]propyl]guanidine?
2-[3-[3,5-difluoro-4-[[5-(4-methylphenyl)-3-propan-2-yl-4H-azepin-7-yl]sulfanylmethyl]phenyl]propyl]guanidine has a molecular weight of 482.64 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,5-difluoro-4-[[5-(4-methylphenyl)-3-propan-2-yl-4H-azepin-7-yl]sulfanylmethyl]phenyl]propyl]guanidine is sourced from PubChem (CID 91585642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).