6-tert-butyl-N-cyclopropyl-2,3-dimethyl-1-oxo-3,4-dihydro-2H-thiochromen-4-amine

C18H27NOS — CID 79414380

IUPAC6-tert-butyl-N-cyclopropyl-2,3-dimethyl-1-oxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC1C(NC2CC2)c2cc(C(C)(C)C)ccc2S(=O)C1C
InChIInChI=1S/C18H27NOS/c1-11-12(2)21(20)16-9-6-13(18(3,4)5)10-15(16)17(11)19-14-7-8-14/h6,9-12,14,17,19H,7-8H2,1-5H3
InChIKeyTVANFXDTDHOHPF-UHFFFAOYSA-N
MW305.49 g/mol
LogP3.92
Rot. Bonds2

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

6-tert-butyl-N-cyclopropyl-2,3-dimethyl-1-oxo-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 79414380) has the molecular formula C18H27NOS and a molecular weight of 305.49 g/mol. Its IUPAC name is 6-tert-butyl-N-cyclopropyl-2,3-dimethyl-1-oxo-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-tert-butyl-N-cyclopropyl-2,3-dimethyl-1-oxo-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID79414380
Molecular FormulaC18H27NOS
Molecular Weight305.49 g/mol
Exact Mass305.18
IUPAC Name6-tert-butyl-N-cyclopropyl-2,3-dimethyl-1-oxo-3,4-dihydro-2H-thiochromen-4-amine
SMILESCC1C(NC2CC2)c2cc(C(C)(C)C)ccc2S(=O)C1C
InChIInChI=1S/C18H27NOS/c1-11-12(2)21(20)16-9-6-13(18(3,4)5)10-15(16)17(11)19-14-7-8-14/h6,9-12,14,17,19H,7-8H2,1-5H3
InChIKeyTVANFXDTDHOHPF-UHFFFAOYSA-N
XLogP3.92
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-cyclopropyl-2,3-dimethyl-1-oxo-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-tert-butyl-N-cyclopropyl-2,3-dimethyl-1-oxo-3,4-dihydro-2H-thiochromen-4-amine (CID 79414380) is 6-tert-butyl-N-cyclopropyl-2,3-dimethyl-1-oxo-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-tert-butyl-N-cyclopropyl-2,3-dimethyl-1-oxo-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-tert-butyl-N-cyclopropyl-2,3-dimethyl-1-oxo-3,4-dihydro-2H-thiochromen-4-amine is CC1C(NC2CC2)c2cc(C(C)(C)C)ccc2S(=O)C1C.
What is the InChIKey of 6-tert-butyl-N-cyclopropyl-2,3-dimethyl-1-oxo-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is TVANFXDTDHOHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NOS/c1-11-12(2)21(20)16-9-6-13(18(3,4)5)10-15(16)17(11)19-14-7-8-14/h6,9-12,14,17,19H,7-8H2,1-5H3.
What are the key properties of 6-tert-butyl-N-cyclopropyl-2,3-dimethyl-1-oxo-3,4-dihydro-2H-thiochromen-4-amine?
6-tert-butyl-N-cyclopropyl-2,3-dimethyl-1-oxo-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 305.49 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-N-cyclopropyl-2,3-dimethyl-1-oxo-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 79414380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).