3-fluoro-4-(oxolan-3-ylamino)benzenecarbothioamide

C11H13FN2OS — CID 80712561

IUPAC3-fluoro-4-(oxolan-3-ylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NC2CCOC2)c(F)c1
InChIInChI=1S/C11H13FN2OS/c12-9-5-7(11(13)16)1-2-10(9)14-8-3-4-15-6-8/h1-2,5,8,14H,3-4,6H2,(H2,13,16)
InChIKeyZHFMWOAPFZHPIC-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.66
Rot. Bonds3

About 3-fluoro-4-(oxolan-3-ylamino)benzenecarbothioamide

3-fluoro-4-(oxolan-3-ylamino)benzenecarbothioamide (PubChem CID 80712561) has the molecular formula C11H13FN2OS and a molecular weight of 240.30 g/mol. Its IUPAC name is 3-fluoro-4-(oxolan-3-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name3-fluoro-4-(oxolan-3-ylamino)benzenecarbothioamide
PubChem CID80712561
Molecular FormulaC11H13FN2OS
Molecular Weight240.30 g/mol
Exact Mass240.07
IUPAC Name3-fluoro-4-(oxolan-3-ylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NC2CCOC2)c(F)c1
InChIInChI=1S/C11H13FN2OS/c12-9-5-7(11(13)16)1-2-10(9)14-8-3-4-15-6-8/h1-2,5,8,14H,3-4,6H2,(H2,13,16)
InChIKeyZHFMWOAPFZHPIC-UHFFFAOYSA-N
XLogP1.66
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.66
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

3-fluoro-4-(oxan-4-ylamino)benzenecarbothioamide
CID 43657973
2-fluoro-1-N-(oxolan-3-yl)benzene-1,4-diamine
CID 80716587
2,3-difluoro-4-(oxolan-3-ylamino)benzenecarbothioamide
CID 114017848
4-(oxolan-3-ylamino)benzenecarbothioamide
CID 80714281
3-fluoro-4-[(1-oxothian-4-yl)amino]benzenecarbothioamide
CID 113480025
3-fluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzenecarbothioamide
CID 54949542
4-[(3,3-dimethylcyclopentyl)amino]-3-fluorobenzenecarbothioamide
CID 114546704
N-(2-fluorophenyl)oxolan-3-amine
CID 63332099
4-(2,4-difluoroanilino)-3-fluorobenzenecarbothioamide
CID 43657806
4-[2-[cyclopropyl(methyl)amino]ethylamino]-3-fluorobenzenecarbothioamide
CID 62979755
N-(2-bromo-4-fluorophenyl)oxolan-3-amine
CID 63331950
3-fluoro-4-(methylamino)benzenecarbothioamide
CID 43657682

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(oxolan-3-ylamino)benzenecarbothioamide?
The IUPAC name of 3-fluoro-4-(oxolan-3-ylamino)benzenecarbothioamide (CID 80712561) is 3-fluoro-4-(oxolan-3-ylamino)benzenecarbothioamide.
What is the SMILES notation for 3-fluoro-4-(oxolan-3-ylamino)benzenecarbothioamide?
The canonical SMILES for 3-fluoro-4-(oxolan-3-ylamino)benzenecarbothioamide is NC(=S)c1ccc(NC2CCOC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(oxolan-3-ylamino)benzenecarbothioamide?
The InChIKey is ZHFMWOAPFZHPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2OS/c12-9-5-7(11(13)16)1-2-10(9)14-8-3-4-15-6-8/h1-2,5,8,14H,3-4,6H2,(H2,13,16).
What are the key properties of 3-fluoro-4-(oxolan-3-ylamino)benzenecarbothioamide?
3-fluoro-4-(oxolan-3-ylamino)benzenecarbothioamide has a molecular weight of 240.30 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(oxolan-3-ylamino)benzenecarbothioamide is sourced from PubChem (CID 80712561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).