2-fluoro-4-(1-pyridin-3-ylethylamino)benzenecarbothioamide

C14H14FN3S — CID 115367935

IUPAC2-fluoro-4-(1-pyridin-3-ylethylamino)benzenecarbothioamide
SMILESCC(Nc1ccc(C(N)=S)c(F)c1)c1cccnc1
InChIInChI=1S/C14H14FN3S/c1-9(10-3-2-6-17-8-10)18-11-4-5-12(14(16)19)13(15)7-11/h2-9,18H,1H3,(H2,16,19)
InChIKeyHXUPIDOBRNAXMR-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.03
Rot. Bonds4

About 2-fluoro-4-(1-pyridin-3-ylethylamino)benzenecarbothioamide

2-fluoro-4-(1-pyridin-3-ylethylamino)benzenecarbothioamide (PubChem CID 115367935) has the molecular formula C14H14FN3S and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-fluoro-4-(1-pyridin-3-ylethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-4-(1-pyridin-3-ylethylamino)benzenecarbothioamide
PubChem CID115367935
Molecular FormulaC14H14FN3S
Molecular Weight275.35 g/mol
Exact Mass275.09
IUPAC Name2-fluoro-4-(1-pyridin-3-ylethylamino)benzenecarbothioamide
SMILESCC(Nc1ccc(C(N)=S)c(F)c1)c1cccnc1
InChIInChI=1S/C14H14FN3S/c1-9(10-3-2-6-17-8-10)18-11-4-5-12(14(16)19)13(15)7-11/h2-9,18H,1H3,(H2,16,19)
InChIKeyHXUPIDOBRNAXMR-UHFFFAOYSA-N
XLogP3.03
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-fluoro-4-(1-pyridin-3-ylethylamino)benzenecarbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4,5-trifluoro-N-(1-pyridin-3-ylethyl)aniline
CID 62810175
3-fluoro-4-methoxy-N-(1-pyridin-3-ylethyl)aniline
CID 43380580
5-chloro-2-(1-pyridin-3-ylethylamino)benzenecarbothioamide
CID 55080089
2-fluoro-4-(1-phenylpropylamino)benzenecarbothioamide
CID 115368247
3-(1-pyridin-3-ylethylamino)benzamide
CID 43202862
2-fluoro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide
CID 115367976
4-(butan-2-ylamino)-2-fluorobenzenecarbothioamide
CID 115367722
N-[2-fluoro-5-(1-pyridin-3-ylethylamino)phenyl]methanesulfonamide
CID 43731864
6-(1-pyridin-3-ylethylamino)pyridine-2-carbothioamide
CID 64588051
4-amino-2-fluoro-N-[(1S)-1-pyridin-3-ylethyl]benzamide
CID 107794747
2-fluoro-4-(1-methoxypropan-2-ylamino)benzenecarbothioamide
CID 115367760
4-[1-(4-fluorophenyl)ethylamino]-2-methylbenzenecarbothioamide
CID 81275926

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(1-pyridin-3-ylethylamino)benzenecarbothioamide?
The IUPAC name of 2-fluoro-4-(1-pyridin-3-ylethylamino)benzenecarbothioamide (CID 115367935) is 2-fluoro-4-(1-pyridin-3-ylethylamino)benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-4-(1-pyridin-3-ylethylamino)benzenecarbothioamide?
The canonical SMILES for 2-fluoro-4-(1-pyridin-3-ylethylamino)benzenecarbothioamide is CC(Nc1ccc(C(N)=S)c(F)c1)c1cccnc1.
What is the InChIKey of 2-fluoro-4-(1-pyridin-3-ylethylamino)benzenecarbothioamide?
The InChIKey is HXUPIDOBRNAXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3S/c1-9(10-3-2-6-17-8-10)18-11-4-5-12(14(16)19)13(15)7-11/h2-9,18H,1H3,(H2,16,19).
What are the key properties of 2-fluoro-4-(1-pyridin-3-ylethylamino)benzenecarbothioamide?
2-fluoro-4-(1-pyridin-3-ylethylamino)benzenecarbothioamide has a molecular weight of 275.35 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(1-pyridin-3-ylethylamino)benzenecarbothioamide is sourced from PubChem (CID 115367935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).