3-fluoro-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide

C14H20FN3OS — CID 107223116

IUPAC3-fluoro-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCCN(CCO)CC2)c(F)c1
InChIInChI=1S/C14H20FN3OS/c15-12-10-11(14(16)20)2-3-13(12)18-5-1-4-17(6-7-18)8-9-19/h2-3,10,19H,1,4-9H2,(H2,16,20)
InChIKeyZARHWQDOPVYLFZ-UHFFFAOYSA-N
MW297.40 g/mol
LogP0.96
Rot. Bonds4

About 3-fluoro-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide

3-fluoro-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide (PubChem CID 107223116) has the molecular formula C14H20FN3OS and a molecular weight of 297.40 g/mol. Its IUPAC name is 3-fluoro-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide
PubChem CID107223116
Molecular FormulaC14H20FN3OS
Molecular Weight297.40 g/mol
Exact Mass297.13
IUPAC Name3-fluoro-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide
SMILESNC(=S)c1ccc(N2CCCN(CCO)CC2)c(F)c1
InChIInChI=1S/C14H20FN3OS/c15-12-10-11(14(16)20)2-3-13(12)18-5-1-4-17(6-7-18)8-9-19/h2-3,10,19H,1,4-9H2,(H2,16,20)
InChIKeyZARHWQDOPVYLFZ-UHFFFAOYSA-N
XLogP0.96
TPSA52.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarbothioamide
CID 43657971
4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-fluorobenzenecarbothioamide
CID 62890022
3-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarboximidamide;hydrochloride
CID 82253607
3-fluoro-4-[3-(hydroxymethyl)piperidin-1-yl]benzenecarbothioamide
CID 43657969
2-amino-4-fluoro-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzamide
CID 107225232
2,3-difluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarbothioamide
CID 107934573
2-[4-[2-fluoro-4-(hydroxymethyl)phenyl]piperazin-1-yl]ethanol
CID 43592205
2-amino-4-fluoro-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzoic acid
CID 107225241
3-fluoro-4-(4-methylpiperidin-1-yl)benzenecarbothioamide
CID 43657662
2-[4-[2-(1-aminoethyl)-4-fluorophenyl]-1,4-diazepan-1-yl]ethanol
CID 107223420
3-fluoro-4-(3-methylpiperidin-1-yl)benzenecarbothioamide
CID 43657687
2-[4-[2-(aminomethyl)-5-chlorophenyl]-1,4-diazepan-1-yl]ethanol
CID 107214036

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide (CID 107223116) is 3-fluoro-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide is NC(=S)c1ccc(N2CCCN(CCO)CC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide?
The InChIKey is ZARHWQDOPVYLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3OS/c15-12-10-11(14(16)20)2-3-13(12)18-5-1-4-17(6-7-18)8-9-19/h2-3,10,19H,1,4-9H2,(H2,16,20).
What are the key properties of 3-fluoro-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide?
3-fluoro-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide has a molecular weight of 297.40 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide is sourced from PubChem (CID 107223116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).