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

C13H18FN3OS — CID 43657809

IUPAC3-fluoro-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCCN2CCOCC2)c(F)c1
InChIInChI=1S/C13H18FN3OS/c14-11-9-10(13(15)19)1-2-12(11)16-3-4-17-5-7-18-8-6-17/h1-2,9,16H,3-8H2,(H2,15,19)
InChIKeyXCEBKAKIQNESHK-UHFFFAOYSA-N
MW283.37 g/mol
LogP1.20
Rot. Bonds5

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

3-fluoro-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide (PubChem CID 43657809) has the molecular formula C13H18FN3OS and a molecular weight of 283.37 g/mol. Its IUPAC name is 3-fluoro-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide
PubChem CID43657809
Molecular FormulaC13H18FN3OS
Molecular Weight283.37 g/mol
Exact Mass283.12
IUPAC Name3-fluoro-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCCN2CCOCC2)c(F)c1
InChIInChI=1S/C13H18FN3OS/c14-11-9-10(13(15)19)1-2-12(11)16-3-4-17-5-7-18-8-6-17/h1-2,9,16H,3-8H2,(H2,15,19)
InChIKeyXCEBKAKIQNESHK-UHFFFAOYSA-N
XLogP1.20
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 51.20
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-bromo-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide
CID 82803789
2,3-difluoro-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide
CID 107934440
4-chloro-2-fluoro-N-(2-morpholin-4-ylethyl)aniline
CID 60679405
5-fluoro-2-(3-morpholin-4-ylpropylamino)benzenecarbothioamide
CID 63674197
2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzenecarbothioamide
CID 107934510
4-[2-(3,5-difluorophenyl)ethylamino]-3-fluorobenzenecarbothioamide
CID 62615080
2-fluoro-1-N-(4-morpholin-4-ylbutyl)benzene-1,4-diamine
CID 90022894
[3-fluoro-4-(2-morpholin-4-ylethylamino)phenyl]-(1,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-4-yl)methanone
CID 167892231
3-fluoro-4-(oxan-4-ylamino)benzenecarbothioamide
CID 43657973
3-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenecarbothioamide
CID 43657971
4-[2-[cyclopropyl(methyl)amino]ethylamino]-3-fluorobenzenecarbothioamide
CID 62979755
2-fluoro-4-methoxy-N-(3-morpholin-4-ylpropyl)aniline
CID 82538948

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide (CID 43657809) is 3-fluoro-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide is NC(=S)c1ccc(NCCN2CCOCC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide?
The InChIKey is XCEBKAKIQNESHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3OS/c14-11-9-10(13(15)19)1-2-12(11)16-3-4-17-5-7-18-8-6-17/h1-2,9,16H,3-8H2,(H2,15,19).
What are the key properties of 3-fluoro-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide?
3-fluoro-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide has a molecular weight of 283.37 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide is sourced from PubChem (CID 43657809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).