4-[[1-(dimethylamino)cyclopentyl]methylamino]-3-fluorobenzenecarbothioamide

C15H22FN3S — CID 83121698

IUPAC4-[[1-(dimethylamino)cyclopentyl]methylamino]-3-fluorobenzenecarbothioamide
SMILESCN(C)C1(CNc2ccc(C(N)=S)cc2F)CCCC1
InChIInChI=1S/C15H22FN3S/c1-19(2)15(7-3-4-8-15)10-18-13-6-5-11(14(17)20)9-12(13)16/h5-6,9,18H,3-4,7-8,10H2,1-2H3,(H2,17,20)
InChIKeyFIXWUMCTLGMCTO-UHFFFAOYSA-N
MW295.43 g/mol
LogP2.75
Rot. Bonds5

About 4-[[1-(dimethylamino)cyclopentyl]methylamino]-3-fluorobenzenecarbothioamide

4-[[1-(dimethylamino)cyclopentyl]methylamino]-3-fluorobenzenecarbothioamide (PubChem CID 83121698) has the molecular formula C15H22FN3S and a molecular weight of 295.43 g/mol. Its IUPAC name is 4-[[1-(dimethylamino)cyclopentyl]methylamino]-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-[[1-(dimethylamino)cyclopentyl]methylamino]-3-fluorobenzenecarbothioamide
PubChem CID83121698
Molecular FormulaC15H22FN3S
Molecular Weight295.43 g/mol
Exact Mass295.15
IUPAC Name4-[[1-(dimethylamino)cyclopentyl]methylamino]-3-fluorobenzenecarbothioamide
SMILESCN(C)C1(CNc2ccc(C(N)=S)cc2F)CCCC1
InChIInChI=1S/C15H22FN3S/c1-19(2)15(7-3-4-8-15)10-18-13-6-5-11(14(17)20)9-12(13)16/h5-6,9,18H,3-4,7-8,10H2,1-2H3,(H2,17,20)
InChIKeyFIXWUMCTLGMCTO-UHFFFAOYSA-N
XLogP2.75
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(dimethylamino)cyclopentyl]methylamino]-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-[[1-(dimethylamino)cyclopentyl]methylamino]-3-fluorobenzenecarbothioamide (CID 83121698) is 4-[[1-(dimethylamino)cyclopentyl]methylamino]-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-[[1-(dimethylamino)cyclopentyl]methylamino]-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-[[1-(dimethylamino)cyclopentyl]methylamino]-3-fluorobenzenecarbothioamide is CN(C)C1(CNc2ccc(C(N)=S)cc2F)CCCC1.
What is the InChIKey of 4-[[1-(dimethylamino)cyclopentyl]methylamino]-3-fluorobenzenecarbothioamide?
The InChIKey is FIXWUMCTLGMCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3S/c1-19(2)15(7-3-4-8-15)10-18-13-6-5-11(14(17)20)9-12(13)16/h5-6,9,18H,3-4,7-8,10H2,1-2H3,(H2,17,20).
What are the key properties of 4-[[1-(dimethylamino)cyclopentyl]methylamino]-3-fluorobenzenecarbothioamide?
4-[[1-(dimethylamino)cyclopentyl]methylamino]-3-fluorobenzenecarbothioamide has a molecular weight of 295.43 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(dimethylamino)cyclopentyl]methylamino]-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 83121698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).