6-tert-butyl-1-oxo-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine

C16H25NOS — CID 61287920

IUPAC6-tert-butyl-1-oxo-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(C)NC1CCS(=O)c2ccc(C(C)(C)C)cc21
InChIInChI=1S/C16H25NOS/c1-11(2)17-14-8-9-19(18)15-7-6-12(10-13(14)15)16(3,4)5/h6-7,10-11,14,17H,8-9H2,1-5H3
InChIKeyCNJTWOKXSWYYIM-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.53
Rot. Bonds2

About 6-tert-butyl-1-oxo-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine

6-tert-butyl-1-oxo-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 61287920) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is 6-tert-butyl-1-oxo-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-tert-butyl-1-oxo-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID61287920
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name6-tert-butyl-1-oxo-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC(C)NC1CCS(=O)c2ccc(C(C)(C)C)cc21
InChIInChI=1S/C16H25NOS/c1-11(2)17-14-8-9-19(18)15-7-6-12(10-13(14)15)16(3,4)5/h6-7,10-11,14,17H,8-9H2,1-5H3
InChIKeyCNJTWOKXSWYYIM-UHFFFAOYSA-N
XLogP3.53
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1-oxo-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-tert-butyl-1-oxo-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine (CID 61287920) is 6-tert-butyl-1-oxo-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-tert-butyl-1-oxo-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-tert-butyl-1-oxo-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine is CC(C)NC1CCS(=O)c2ccc(C(C)(C)C)cc21.
What is the InChIKey of 6-tert-butyl-1-oxo-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is CNJTWOKXSWYYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-11(2)17-14-8-9-19(18)15-7-6-12(10-13(14)15)16(3,4)5/h6-7,10-11,14,17H,8-9H2,1-5H3.
What are the key properties of 6-tert-butyl-1-oxo-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine?
6-tert-butyl-1-oxo-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 279.45 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1-oxo-N-propan-2-yl-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 61287920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).