4-(7H-cyclohepta[d][1,3]thiazol-2-yl)-2-methyl-N-methylsulfanylaniline

C16H16N2S2 — CID 143177369

IUPAC4-(7H-cyclohepta[d][1,3]thiazol-2-yl)-2-methyl-N-methylsulfanylaniline
SMILESCSNc1ccc(-c2nc3c(s2)=CCC=CC=3)cc1C
InChIInChI=1S/C16H16N2S2/c1-11-10-12(8-9-13(11)18-19-2)16-17-14-6-4-3-5-7-15(14)20-16/h3-4,6-10,18H,5H2,1-2H3
InChIKeyGYDKXNUHODHXGC-UHFFFAOYSA-N
MW300.45 g/mol
LogP3.33
Rot. Bonds3

About 4-(7H-cyclohepta[d][1,3]thiazol-2-yl)-2-methyl-N-methylsulfanylaniline

4-(7H-cyclohepta[d][1,3]thiazol-2-yl)-2-methyl-N-methylsulfanylaniline (PubChem CID 143177369) has the molecular formula C16H16N2S2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 4-(7H-cyclohepta[d][1,3]thiazol-2-yl)-2-methyl-N-methylsulfanylaniline.

Molecular Properties

Compound Name4-(7H-cyclohepta[d][1,3]thiazol-2-yl)-2-methyl-N-methylsulfanylaniline
PubChem CID143177369
Molecular FormulaC16H16N2S2
Molecular Weight300.45 g/mol
Exact Mass300.08
IUPAC Name4-(7H-cyclohepta[d][1,3]thiazol-2-yl)-2-methyl-N-methylsulfanylaniline
SMILESCSNc1ccc(-c2nc3c(s2)=CCC=CC=3)cc1C
InChIInChI=1S/C16H16N2S2/c1-11-10-12(8-9-13(11)18-19-2)16-17-14-6-4-3-5-7-15(14)20-16/h3-4,6-10,18H,5H2,1-2H3
InChIKeyGYDKXNUHODHXGC-UHFFFAOYSA-N
XLogP3.33
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(7H-cyclohepta[d][1,3]thiazol-2-yl)-2-methyl-N-methylsulfanylaniline?
The IUPAC name of 4-(7H-cyclohepta[d][1,3]thiazol-2-yl)-2-methyl-N-methylsulfanylaniline (CID 143177369) is 4-(7H-cyclohepta[d][1,3]thiazol-2-yl)-2-methyl-N-methylsulfanylaniline.
What is the SMILES notation for 4-(7H-cyclohepta[d][1,3]thiazol-2-yl)-2-methyl-N-methylsulfanylaniline?
The canonical SMILES for 4-(7H-cyclohepta[d][1,3]thiazol-2-yl)-2-methyl-N-methylsulfanylaniline is CSNc1ccc(-c2nc3c(s2)=CCC=CC=3)cc1C.
What is the InChIKey of 4-(7H-cyclohepta[d][1,3]thiazol-2-yl)-2-methyl-N-methylsulfanylaniline?
The InChIKey is GYDKXNUHODHXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2S2/c1-11-10-12(8-9-13(11)18-19-2)16-17-14-6-4-3-5-7-15(14)20-16/h3-4,6-10,18H,5H2,1-2H3.
What are the key properties of 4-(7H-cyclohepta[d][1,3]thiazol-2-yl)-2-methyl-N-methylsulfanylaniline?
4-(7H-cyclohepta[d][1,3]thiazol-2-yl)-2-methyl-N-methylsulfanylaniline has a molecular weight of 300.45 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7H-cyclohepta[d][1,3]thiazol-2-yl)-2-methyl-N-methylsulfanylaniline is sourced from PubChem (CID 143177369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).