2-fluoro-5-[(4-propan-2-ylazepan-1-yl)methyl]benzenecarbothioamide

C17H25FN2S — CID 107879410

IUPAC2-fluoro-5-[(4-propan-2-ylazepan-1-yl)methyl]benzenecarbothioamide
SMILESCC(C)C1CCCN(Cc2ccc(F)c(C(N)=S)c2)CC1
InChIInChI=1S/C17H25FN2S/c1-12(2)14-4-3-8-20(9-7-14)11-13-5-6-16(18)15(10-13)17(19)21/h5-6,10,12,14H,3-4,7-9,11H2,1-2H3,(H2,19,21)
InChIKeyFXUQBGUCQVYEMG-UHFFFAOYSA-N
MW308.47 g/mol
LogP3.72
Rot. Bonds4

About 2-fluoro-5-[(4-propan-2-ylazepan-1-yl)methyl]benzenecarbothioamide

2-fluoro-5-[(4-propan-2-ylazepan-1-yl)methyl]benzenecarbothioamide (PubChem CID 107879410) has the molecular formula C17H25FN2S and a molecular weight of 308.47 g/mol. Its IUPAC name is 2-fluoro-5-[(4-propan-2-ylazepan-1-yl)methyl]benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-5-[(4-propan-2-ylazepan-1-yl)methyl]benzenecarbothioamide
PubChem CID107879410
Molecular FormulaC17H25FN2S
Molecular Weight308.47 g/mol
Exact Mass308.17
IUPAC Name2-fluoro-5-[(4-propan-2-ylazepan-1-yl)methyl]benzenecarbothioamide
SMILESCC(C)C1CCCN(Cc2ccc(F)c(C(N)=S)c2)CC1
InChIInChI=1S/C17H25FN2S/c1-12(2)14-4-3-8-20(9-7-14)11-13-5-6-16(18)15(10-13)17(19)21/h5-6,10,12,14H,3-4,7-9,11H2,1-2H3,(H2,19,21)
InChIKeyFXUQBGUCQVYEMG-UHFFFAOYSA-N
XLogP3.72
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-5-[(3-hydroxypiperidin-1-yl)methyl]benzenecarbothioamide
CID 107879245
5-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-fluorobenzenecarbothioamide
CID 107879201
2-fluoro-5-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide
CID 107879202
2-fluoro-5-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarbothioamide
CID 107879438
3-fluoro-5-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 103495761
4-fluoro-3-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarbothioamide
CID 103495778
2-fluoro-5-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarbothioamide
CID 114012068
1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]ethanamine
CID 55216872
2-fluoro-5-[(2-methylmorpholin-4-yl)methyl]benzenecarbothioamide
CID 114012047
2-fluoro-5-[(3-oxo-1,4-diazepan-1-yl)methyl]benzenecarbothioamide
CID 107879420
2-fluoro-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzenecarbothioamide
CID 107879415
2-fluoro-5-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]benzenecarbothioamide
CID 107879493

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(4-propan-2-ylazepan-1-yl)methyl]benzenecarbothioamide?
The IUPAC name of 2-fluoro-5-[(4-propan-2-ylazepan-1-yl)methyl]benzenecarbothioamide (CID 107879410) is 2-fluoro-5-[(4-propan-2-ylazepan-1-yl)methyl]benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-5-[(4-propan-2-ylazepan-1-yl)methyl]benzenecarbothioamide?
The canonical SMILES for 2-fluoro-5-[(4-propan-2-ylazepan-1-yl)methyl]benzenecarbothioamide is CC(C)C1CCCN(Cc2ccc(F)c(C(N)=S)c2)CC1.
What is the InChIKey of 2-fluoro-5-[(4-propan-2-ylazepan-1-yl)methyl]benzenecarbothioamide?
The InChIKey is FXUQBGUCQVYEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2S/c1-12(2)14-4-3-8-20(9-7-14)11-13-5-6-16(18)15(10-13)17(19)21/h5-6,10,12,14H,3-4,7-9,11H2,1-2H3,(H2,19,21).
What are the key properties of 2-fluoro-5-[(4-propan-2-ylazepan-1-yl)methyl]benzenecarbothioamide?
2-fluoro-5-[(4-propan-2-ylazepan-1-yl)methyl]benzenecarbothioamide has a molecular weight of 308.47 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(4-propan-2-ylazepan-1-yl)methyl]benzenecarbothioamide is sourced from PubChem (CID 107879410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).