tert-butyl N-[2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propyl]carbamate

C17H25FN2O2S — CID 103388174

IUPACtert-butyl N-[2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C17H25FN2O2S/c1-11(10-19-16(21)22-17(2,3)4)20-14-7-8-23-15-6-5-12(18)9-13(14)15/h5-6,9,11,14,20H,7-8,10H2,1-4H3,(H,19,21)
InChIKeyPANVPIRHVZCTFP-UHFFFAOYSA-N
MW340.46 g/mol
LogP3.87
Rot. Bonds4

About tert-butyl N-[2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propyl]carbamate

tert-butyl N-[2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propyl]carbamate (PubChem CID 103388174) has the molecular formula C17H25FN2O2S and a molecular weight of 340.46 g/mol. Its IUPAC name is tert-butyl N-[2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propyl]carbamate
PubChem CID103388174
Molecular FormulaC17H25FN2O2S
Molecular Weight340.46 g/mol
Exact Mass340.16
IUPAC Nametert-butyl N-[2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)NC1CCSc2ccc(F)cc21
InChIInChI=1S/C17H25FN2O2S/c1-11(10-19-16(21)22-17(2,3)4)20-14-7-8-23-15-6-5-12(18)9-13(14)15/h5-6,9,11,14,20H,7-8,10H2,1-4H3,(H,19,21)
InChIKeyPANVPIRHVZCTFP-UHFFFAOYSA-N
XLogP3.87
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamate
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1-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
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tert-butyl 4-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)carbamoyl]piperidine-1-carboxylate
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methyl 2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]butanoate
CID 115352554
2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide;hydrochloride
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N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-3,3-dimethylbutanamide
CID 47121350
6-fluoro-N-nonan-2-yl-3,4-dihydro-2H-thiochromen-4-amine
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3-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)butanamide;hydrochloride
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N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-2-propan-2-yloxyacetamide
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N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)acetamide
CID 47121346
tert-butyl N-[2-[(6-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]propyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propyl]carbamate (CID 103388174) is tert-butyl N-[2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propyl]carbamate is CC(CNC(=O)OC(C)(C)C)NC1CCSc2ccc(F)cc21.
What is the InChIKey of tert-butyl N-[2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propyl]carbamate?
The InChIKey is PANVPIRHVZCTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O2S/c1-11(10-19-16(21)22-17(2,3)4)20-14-7-8-23-15-6-5-12(18)9-13(14)15/h5-6,9,11,14,20H,7-8,10H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-[2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propyl]carbamate?
tert-butyl N-[2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propyl]carbamate has a molecular weight of 340.46 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]propyl]carbamate is sourced from PubChem (CID 103388174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).