4-(2,3-dihydro-1H-inden-5-ylamino)-2,3-difluorobenzenecarbothioamide

C16H14F2N2S — CID 107934396

IUPAC4-(2,3-dihydro-1H-inden-5-ylamino)-2,3-difluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2ccc3c(c2)CCC3)c(F)c1F
InChIInChI=1S/C16H14F2N2S/c17-14-12(16(19)21)6-7-13(15(14)18)20-11-5-4-9-2-1-3-10(9)8-11/h4-8,20H,1-3H2,(H2,19,21)
InChIKeyMZJXDUTYGGOUND-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.83
Rot. Bonds3

About 4-(2,3-dihydro-1H-inden-5-ylamino)-2,3-difluorobenzenecarbothioamide

4-(2,3-dihydro-1H-inden-5-ylamino)-2,3-difluorobenzenecarbothioamide (PubChem CID 107934396) has the molecular formula C16H14F2N2S and a molecular weight of 304.37 g/mol. Its IUPAC name is 4-(2,3-dihydro-1H-inden-5-ylamino)-2,3-difluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1H-inden-5-ylamino)-2,3-difluorobenzenecarbothioamide
PubChem CID107934396
Molecular FormulaC16H14F2N2S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name4-(2,3-dihydro-1H-inden-5-ylamino)-2,3-difluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2ccc3c(c2)CCC3)c(F)c1F
InChIInChI=1S/C16H14F2N2S/c17-14-12(16(19)21)6-7-13(15(14)18)20-11-5-4-9-2-1-3-10(9)8-11/h4-8,20H,1-3H2,(H2,19,21)
InChIKeyMZJXDUTYGGOUND-UHFFFAOYSA-N
XLogP3.83
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chloro-3-fluoroanilino)-2,3-difluorobenzenecarbothioamide
CID 107934675
4-(3-chloroanilino)-2,3-difluorobenzenecarbothioamide
CID 107934419
4-(4-chloro-2-fluoroanilino)-2,3-difluorobenzenecarbothioamide
CID 107934681
2-bromo-4-(3,4-dimethylanilino)-3-fluorobenzenecarbothioamide
CID 107534614
2-(2,3-dihydro-1H-inden-5-ylamino)pyrimidine-4-carbothioamide
CID 107546320
4-(2,3-dihydro-1H-inden-5-ylamino)-3-fluorobenzonitrile
CID 43657118
4-bromo-1-N-(2,3-dihydro-1H-inden-5-yl)-5-fluorobenzene-1,2-diamine
CID 66112257
2-bromo-4-(3-bromoanilino)-3-fluorobenzenecarbothioamide
CID 107534569
5-fluoro-2-(4-fluoroanilino)benzenecarbothioamide
CID 55233894
2,3-difluoro-4-(2-iodoanilino)benzenecarbothioamide
CID 107934500
2-fluoro-5-(5,6,7,8-tetrahydronaphthalen-2-ylamino)phenol
CID 144987094
2-(3-chloro-2-fluoroanilino)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbothioamide
CID 63518194

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1H-inden-5-ylamino)-2,3-difluorobenzenecarbothioamide?
The IUPAC name of 4-(2,3-dihydro-1H-inden-5-ylamino)-2,3-difluorobenzenecarbothioamide (CID 107934396) is 4-(2,3-dihydro-1H-inden-5-ylamino)-2,3-difluorobenzenecarbothioamide.
What is the SMILES notation for 4-(2,3-dihydro-1H-inden-5-ylamino)-2,3-difluorobenzenecarbothioamide?
The canonical SMILES for 4-(2,3-dihydro-1H-inden-5-ylamino)-2,3-difluorobenzenecarbothioamide is NC(=S)c1ccc(Nc2ccc3c(c2)CCC3)c(F)c1F.
What is the InChIKey of 4-(2,3-dihydro-1H-inden-5-ylamino)-2,3-difluorobenzenecarbothioamide?
The InChIKey is MZJXDUTYGGOUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2S/c17-14-12(16(19)21)6-7-13(15(14)18)20-11-5-4-9-2-1-3-10(9)8-11/h4-8,20H,1-3H2,(H2,19,21).
What are the key properties of 4-(2,3-dihydro-1H-inden-5-ylamino)-2,3-difluorobenzenecarbothioamide?
4-(2,3-dihydro-1H-inden-5-ylamino)-2,3-difluorobenzenecarbothioamide has a molecular weight of 304.37 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1H-inden-5-ylamino)-2,3-difluorobenzenecarbothioamide is sourced from PubChem (CID 107934396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).