2-[[3-[2-[[(3,3-difluorocyclobutyl)amino]methylsulfanyl]propyl]cyclopentyl]amino]propane-2-thiol

C16H30F2N2S2 — CID 166714677

IUPAC2-[[3-[2-[[(3,3-difluorocyclobutyl)amino]methylsulfanyl]propyl]cyclopentyl]amino]propane-2-thiol
SMILESCC(CC1CCC(NC(C)(C)S)C1)SCNC1CC(F)(F)C1
InChIInChI=1S/C16H30F2N2S2/c1-11(22-10-19-14-8-16(17,18)9-14)6-12-4-5-13(7-12)20-15(2,3)21/h11-14,19-21H,4-10H2,1-3H3
InChIKeyVDGCGVVQIZHDIW-UHFFFAOYSA-N
MW352.56 g/mol
LogP4.27
Rot. Bonds8

About 2-[[3-[2-[[(3,3-difluorocyclobutyl)amino]methylsulfanyl]propyl]cyclopentyl]amino]propane-2-thiol

2-[[3-[2-[[(3,3-difluorocyclobutyl)amino]methylsulfanyl]propyl]cyclopentyl]amino]propane-2-thiol (PubChem CID 166714677) has the molecular formula C16H30F2N2S2 and a molecular weight of 352.56 g/mol. Its IUPAC name is 2-[[3-[2-[[(3,3-difluorocyclobutyl)amino]methylsulfanyl]propyl]cyclopentyl]amino]propane-2-thiol.

Molecular Properties

Compound Name2-[[3-[2-[[(3,3-difluorocyclobutyl)amino]methylsulfanyl]propyl]cyclopentyl]amino]propane-2-thiol
PubChem CID166714677
Molecular FormulaC16H30F2N2S2
Molecular Weight352.56 g/mol
Exact Mass352.18
IUPAC Name2-[[3-[2-[[(3,3-difluorocyclobutyl)amino]methylsulfanyl]propyl]cyclopentyl]amino]propane-2-thiol
SMILESCC(CC1CCC(NC(C)(C)S)C1)SCNC1CC(F)(F)C1
InChIInChI=1S/C16H30F2N2S2/c1-11(22-10-19-14-8-16(17,18)9-14)6-12-4-5-13(7-12)20-15(2,3)21/h11-14,19-21H,4-10H2,1-3H3
InChIKeyVDGCGVVQIZHDIW-UHFFFAOYSA-N
XLogP4.27
TPSA24.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.56
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[[(3,3-difluorocyclobutyl)amino]methylsulfanyl]propyl]cyclopentyl]amino]propane-2-thiol?
The IUPAC name of 2-[[3-[2-[[(3,3-difluorocyclobutyl)amino]methylsulfanyl]propyl]cyclopentyl]amino]propane-2-thiol (CID 166714677) is 2-[[3-[2-[[(3,3-difluorocyclobutyl)amino]methylsulfanyl]propyl]cyclopentyl]amino]propane-2-thiol.
What is the SMILES notation for 2-[[3-[2-[[(3,3-difluorocyclobutyl)amino]methylsulfanyl]propyl]cyclopentyl]amino]propane-2-thiol?
The canonical SMILES for 2-[[3-[2-[[(3,3-difluorocyclobutyl)amino]methylsulfanyl]propyl]cyclopentyl]amino]propane-2-thiol is CC(CC1CCC(NC(C)(C)S)C1)SCNC1CC(F)(F)C1.
What is the InChIKey of 2-[[3-[2-[[(3,3-difluorocyclobutyl)amino]methylsulfanyl]propyl]cyclopentyl]amino]propane-2-thiol?
The InChIKey is VDGCGVVQIZHDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F2N2S2/c1-11(22-10-19-14-8-16(17,18)9-14)6-12-4-5-13(7-12)20-15(2,3)21/h11-14,19-21H,4-10H2,1-3H3.
What are the key properties of 2-[[3-[2-[[(3,3-difluorocyclobutyl)amino]methylsulfanyl]propyl]cyclopentyl]amino]propane-2-thiol?
2-[[3-[2-[[(3,3-difluorocyclobutyl)amino]methylsulfanyl]propyl]cyclopentyl]amino]propane-2-thiol has a molecular weight of 352.56 g/mol, XLogP of 4.27, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[[(3,3-difluorocyclobutyl)amino]methylsulfanyl]propyl]cyclopentyl]amino]propane-2-thiol is sourced from PubChem (CID 166714677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).