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

C14H14FN3S — CID 115367976

IUPAC2-fluoro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCCc2cccnc2)cc1F
InChIInChI=1S/C14H14FN3S/c15-13-8-11(3-4-12(13)14(16)19)18-7-5-10-2-1-6-17-9-10/h1-4,6,8-9,18H,5,7H2,(H2,16,19)
InChIKeyLDRDFOPKOQKKEO-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.51
Rot. Bonds5

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

2-fluoro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide (PubChem CID 115367976) has the molecular formula C14H14FN3S and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-fluoro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-fluoro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide
PubChem CID115367976
Molecular FormulaC14H14FN3S
Molecular Weight275.35 g/mol
Exact Mass275.09
IUPAC Name2-fluoro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCCc2cccnc2)cc1F
InChIInChI=1S/C14H14FN3S/c15-13-8-11(3-4-12(13)14(16)19)18-7-5-10-2-1-6-17-9-10/h1-4,6,8-9,18H,5,7H2,(H2,16,19)
InChIKeyLDRDFOPKOQKKEO-UHFFFAOYSA-N
XLogP2.51
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide
CID 62948957
2-fluoro-4-[2-(4-hydroxyphenyl)ethylamino]benzenecarbothioamide
CID 115367994
3-chloro-4-fluoro-N-(2-pyridin-3-ylethyl)aniline
CID 83107487
3,4-dichloro-N-(2-pyridin-3-ylethyl)aniline
CID 63265162
2-fluoro-4-(1-pyridin-3-ylethylamino)benzenecarbothioamide
CID 115367935
3-chloro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide
CID 63089105
2,4,5-trifluoro-N-(2-pyridin-3-ylethyl)aniline
CID 63265128
2,6-difluoro-N-(2-pyridin-3-ylethyl)aniline
CID 55169588
5-fluoro-2-(pyridin-3-ylmethylamino)benzenecarbothioamide
CID 63672661
3-bromo-4-iodo-N-(2-pyridin-3-ylethyl)aniline
CID 114262038
2-fluoro-4-hydroxy-N-(2-pyridin-3-ylethyl)benzamide
CID 104928329
1-[4-(2-pyridin-3-ylethylamino)phenyl]ethanone
CID 113222580

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide?
The IUPAC name of 2-fluoro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide (CID 115367976) is 2-fluoro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide.
What is the SMILES notation for 2-fluoro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide?
The canonical SMILES for 2-fluoro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide is NC(=S)c1ccc(NCCc2cccnc2)cc1F.
What is the InChIKey of 2-fluoro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide?
The InChIKey is LDRDFOPKOQKKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3S/c15-13-8-11(3-4-12(13)14(16)19)18-7-5-10-2-1-6-17-9-10/h1-4,6,8-9,18H,5,7H2,(H2,16,19).
What are the key properties of 2-fluoro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide?
2-fluoro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide has a molecular weight of 275.35 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(2-pyridin-3-ylethylamino)benzenecarbothioamide is sourced from PubChem (CID 115367976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).