5-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide

C16H17FN2OS — CID 107879316

IUPAC5-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(CN(Cc2ccco2)C2CC2)ccc1F
InChIInChI=1S/C16H17FN2OS/c17-15-6-3-11(8-14(15)16(18)21)9-19(12-4-5-12)10-13-2-1-7-20-13/h1-3,6-8,12H,4-5,9-10H2,(H2,18,21)
InChIKeyDKPIGOMMHZMOFV-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.22
Rot. Bonds6

About 5-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide

5-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide (PubChem CID 107879316) has the molecular formula C16H17FN2OS and a molecular weight of 304.39 g/mol. Its IUPAC name is 5-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name5-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide
PubChem CID107879316
Molecular FormulaC16H17FN2OS
Molecular Weight304.39 g/mol
Exact Mass304.10
IUPAC Name5-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1cc(CN(Cc2ccco2)C2CC2)ccc1F
InChIInChI=1S/C16H17FN2OS/c17-15-6-3-11(8-14(15)16(18)21)9-19(12-4-5-12)10-13-2-1-7-20-13/h1-3,6-8,12H,4-5,9-10H2,(H2,18,21)
InChIKeyDKPIGOMMHZMOFV-UHFFFAOYSA-N
XLogP3.22
TPSA42.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[[cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879322
5-[[cyclopropyl(2-methoxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879268
5-[[cyclopentyl(2-hydroxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879297
5-[[cyclobutyl(methyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879514
N-[[2-fluoro-5-(methylaminomethyl)phenyl]methyl]-N-(furan-2-ylmethyl)cyclopropanamine
CID 107453632
4-[[4-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]cyclohexyl]methyl]cyclohexan-1-amine
CID 23821498
4-[[4-[(4-chlorophenyl)methyl-(furan-2-ylmethyl)amino]cyclohexyl]methyl]cyclohexan-1-amine
CID 23794326
N-(furan-2-ylmethyl)-N-[(6-hydrazinyl-3-pyridinyl)methyl]cyclopropanamine
CID 62245161
4-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]pyridine-2-carbonitrile
CID 63886159
2-[cyclopropyl(furan-2-ylmethyl)amino]-N-[(4-fluoro-3-methylphenyl)methyl]acetamide
CID 34218990
1-[cyclopropyl(furan-2-ylmethyl)amino]-3-(4-fluorophenyl)propan-2-one
CID 62028966
2-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-6-methylpyrimidin-4-amine
CID 80658148

Frequently Asked Questions

What is the IUPAC name of 5-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide?
The IUPAC name of 5-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide (CID 107879316) is 5-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 5-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide?
The canonical SMILES for 5-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide is NC(=S)c1cc(CN(Cc2ccco2)C2CC2)ccc1F.
What is the InChIKey of 5-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide?
The InChIKey is DKPIGOMMHZMOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2OS/c17-15-6-3-11(8-14(15)16(18)21)9-19(12-4-5-12)10-13-2-1-7-20-13/h1-3,6-8,12H,4-5,9-10H2,(H2,18,21).
What are the key properties of 5-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide?
5-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide has a molecular weight of 304.39 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 107879316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).