2-[cyclopropyl(2-methoxyethyl)amino]-5-fluorobenzenecarbothioamide

C13H17FN2OS — CID 63674892

IUPAC2-[cyclopropyl(2-methoxyethyl)amino]-5-fluorobenzenecarbothioamide
SMILESCOCCN(c1ccc(F)cc1C(N)=S)C1CC1
InChIInChI=1S/C13H17FN2OS/c1-17-7-6-16(10-3-4-10)12-5-2-9(14)8-11(12)13(15)18/h2,5,8,10H,3-4,6-7H2,1H3,(H2,15,18)
InChIKeyJPUPVNQMMYXMMP-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.08
Rot. Bonds6

About 2-[cyclopropyl(2-methoxyethyl)amino]-5-fluorobenzenecarbothioamide

2-[cyclopropyl(2-methoxyethyl)amino]-5-fluorobenzenecarbothioamide (PubChem CID 63674892) has the molecular formula C13H17FN2OS and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-[cyclopropyl(2-methoxyethyl)amino]-5-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name2-[cyclopropyl(2-methoxyethyl)amino]-5-fluorobenzenecarbothioamide
PubChem CID63674892
Molecular FormulaC13H17FN2OS
Molecular Weight268.36 g/mol
Exact Mass268.10
IUPAC Name2-[cyclopropyl(2-methoxyethyl)amino]-5-fluorobenzenecarbothioamide
SMILESCOCCN(c1ccc(F)cc1C(N)=S)C1CC1
InChIInChI=1S/C13H17FN2OS/c1-17-7-6-16(10-3-4-10)12-5-2-9(14)8-11(12)13(15)18/h2,5,8,10H,3-4,6-7H2,1H3,(H2,15,18)
InChIKeyJPUPVNQMMYXMMP-UHFFFAOYSA-N
XLogP2.08
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.08
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

2-[cyclohexyl(2-hydroxyethyl)amino]-5-fluorobenzenecarbothioamide
CID 63672687
ethyl 2-(2-carbamothioyl-N-cyclopropyl-4-fluoroanilino)acetate
CID 63672880
3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]benzenecarbothioamide
CID 82804244
2-[cyclopropyl(2-methoxyethyl)amino]-5-fluorobenzaldehyde
CID 54946669
2-[cyclopropyl(2-hydroxyethyl)amino]-5-fluorobenzenecarboximidamide
CID 63668828
2-[(4-ethylcyclohexyl)-methylamino]-5-fluorobenzenecarbothioamide
CID 63673867
4-[cyclopropyl(propyl)amino]-2,3-difluorobenzenecarbothioamide
CID 114017810
1-N-cyclopropyl-2-(difluoromethyl)-1-N-(2-methoxyethyl)benzene-1,4-diamine
CID 63735637
2-[bis(2-ethoxyethyl)amino]-5-fluorobenzenecarbothioamide
CID 82960423
2-[cyclopropyl(propyl)amino]-5-fluorobenzoic acid
CID 43313053
5-chloro-2-[cyclopropyl(2-methoxyethyl)amino]benzoic acid
CID 55139261
5-[[cyclopropyl(2-methoxyethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879268

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(2-methoxyethyl)amino]-5-fluorobenzenecarbothioamide?
The IUPAC name of 2-[cyclopropyl(2-methoxyethyl)amino]-5-fluorobenzenecarbothioamide (CID 63674892) is 2-[cyclopropyl(2-methoxyethyl)amino]-5-fluorobenzenecarbothioamide.
What is the SMILES notation for 2-[cyclopropyl(2-methoxyethyl)amino]-5-fluorobenzenecarbothioamide?
The canonical SMILES for 2-[cyclopropyl(2-methoxyethyl)amino]-5-fluorobenzenecarbothioamide is COCCN(c1ccc(F)cc1C(N)=S)C1CC1.
What is the InChIKey of 2-[cyclopropyl(2-methoxyethyl)amino]-5-fluorobenzenecarbothioamide?
The InChIKey is JPUPVNQMMYXMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2OS/c1-17-7-6-16(10-3-4-10)12-5-2-9(14)8-11(12)13(15)18/h2,5,8,10H,3-4,6-7H2,1H3,(H2,15,18).
What are the key properties of 2-[cyclopropyl(2-methoxyethyl)amino]-5-fluorobenzenecarbothioamide?
2-[cyclopropyl(2-methoxyethyl)amino]-5-fluorobenzenecarbothioamide has a molecular weight of 268.36 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(2-methoxyethyl)amino]-5-fluorobenzenecarbothioamide is sourced from PubChem (CID 63674892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).