4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-fluorobenzenecarbothioamide

C16H15FN2OS — CID 62234807

IUPAC4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(NCC2Cc3ccccc3O2)c(F)c1
InChIInChI=1S/C16H15FN2OS/c17-13-8-11(16(18)21)5-6-14(13)19-9-12-7-10-3-1-2-4-15(10)20-12/h1-6,8,12,19H,7,9H2,(H2,18,21)
InChIKeyFXIKLXJVVYZMQT-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.88
Rot. Bonds4

About 4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-fluorobenzenecarbothioamide

4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-fluorobenzenecarbothioamide (PubChem CID 62234807) has the molecular formula C16H15FN2OS and a molecular weight of 302.37 g/mol. Its IUPAC name is 4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-fluorobenzenecarbothioamide
PubChem CID62234807
Molecular FormulaC16H15FN2OS
Molecular Weight302.37 g/mol
Exact Mass302.09
IUPAC Name4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(NCC2Cc3ccccc3O2)c(F)c1
InChIInChI=1S/C16H15FN2OS/c17-13-8-11(16(18)21)5-6-14(13)19-9-12-7-10-3-1-2-4-15(10)20-12/h1-6,8,12,19H,7,9H2,(H2,18,21)
InChIKeyFXIKLXJVVYZMQT-UHFFFAOYSA-N
XLogP2.88
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.88
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

4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-fluorobenzonitrile
CID 61003812
4-amino-3-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzamide
CID 63356612
4-chloro-1-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)benzene-1,2-diamine
CID 62233370
2-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-fluoro-5-iodobenzene-1,2-diamine
CID 66101876
2-chloro-1-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)benzene-1,4-diamine
CID 62232831
2-bromo-4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzenecarbothioamide
CID 107277712
2-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-6-fluorobenzoic acid
CID 79517954
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)aniline
CID 54888631
4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzoic acid
CID 62233384
2-(chloromethyl)-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)aniline
CID 66365211
5-bromo-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylaniline
CID 66348972
1-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-4-N-phenylbenzene-1,4-diamine
CID 110179031

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-fluorobenzenecarbothioamide (CID 62234807) is 4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-fluorobenzenecarbothioamide is NC(=S)c1ccc(NCC2Cc3ccccc3O2)c(F)c1.
What is the InChIKey of 4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-fluorobenzenecarbothioamide?
The InChIKey is FXIKLXJVVYZMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2OS/c17-13-8-11(16(18)21)5-6-14(13)19-9-12-7-10-3-1-2-4-15(10)20-12/h1-6,8,12,19H,7,9H2,(H2,18,21).
What are the key properties of 4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-fluorobenzenecarbothioamide?
4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-fluorobenzenecarbothioamide has a molecular weight of 302.37 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 62234807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).