2,2,4,4-tetramethyl-3H-thiochromen-7-amine

C13H19NS — CID 18983575

IUPAC2,2,4,4-tetramethyl-3H-thiochromen-7-amine
SMILESCC1(C)CC(C)(C)c2ccc(N)cc2S1
InChIInChI=1S/C13H19NS/c1-12(2)8-13(3,4)15-11-7-9(14)5-6-10(11)12/h5-7H,8,14H2,1-4H3
InChIKeyBYJMTVHKGUAURG-UHFFFAOYSA-N
MW221.37 g/mol
LogP3.82
Rot. Bonds

About 2,2,4,4-tetramethyl-3H-thiochromen-7-amine

2,2,4,4-tetramethyl-3H-thiochromen-7-amine (PubChem CID 18983575) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is 2,2,4,4-tetramethyl-3H-thiochromen-7-amine.

Molecular Properties

Compound Name2,2,4,4-tetramethyl-3H-thiochromen-7-amine
PubChem CID18983575
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name2,2,4,4-tetramethyl-3H-thiochromen-7-amine
SMILESCC1(C)CC(C)(C)c2ccc(N)cc2S1
InChIInChI=1S/C13H19NS/c1-12(2)8-13(3,4)15-11-7-9(14)5-6-10(11)12/h5-7H,8,14H2,1-4H3
InChIKeyBYJMTVHKGUAURG-UHFFFAOYSA-N
XLogP3.82
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,4-tetramethyl-3H-thiochromen-7-amine?
The IUPAC name of 2,2,4,4-tetramethyl-3H-thiochromen-7-amine (CID 18983575) is 2,2,4,4-tetramethyl-3H-thiochromen-7-amine.
What is the SMILES notation for 2,2,4,4-tetramethyl-3H-thiochromen-7-amine?
The canonical SMILES for 2,2,4,4-tetramethyl-3H-thiochromen-7-amine is CC1(C)CC(C)(C)c2ccc(N)cc2S1.
What is the InChIKey of 2,2,4,4-tetramethyl-3H-thiochromen-7-amine?
The InChIKey is BYJMTVHKGUAURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-12(2)8-13(3,4)15-11-7-9(14)5-6-10(11)12/h5-7H,8,14H2,1-4H3.
What are the key properties of 2,2,4,4-tetramethyl-3H-thiochromen-7-amine?
2,2,4,4-tetramethyl-3H-thiochromen-7-amine has a molecular weight of 221.37 g/mol, XLogP of 3.82, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetramethyl-3H-thiochromen-7-amine is sourced from PubChem (CID 18983575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).