4-phenylsulfanyl-N-propan-2-yl-7-propan-2-yliminocyclohepta-1,3,5-trien-1-amine

C19H24N2S — CID 102405444

IUPAC4-phenylsulfanyl-N-propan-2-yl-7-propan-2-yliminocyclohepta-1,3,5-trien-1-amine
SMILESCC(C)/N=c1\ccc(Sc2ccccc2)ccc1NC(C)C
InChIInChI=1S/C19H24N2S/c1-14(2)20-18-12-10-17(11-13-19(18)21-15(3)4)22-16-8-6-5-7-9-16/h5-15H,1-4H3,(H,20,21)
InChIKeyIFNSGLOXIUPFNA-UHFFFAOYSA-N
MW312.48 g/mol
LogP4.97
Rot. Bonds5

About 4-phenylsulfanyl-N-propan-2-yl-7-propan-2-yliminocyclohepta-1,3,5-trien-1-amine

4-phenylsulfanyl-N-propan-2-yl-7-propan-2-yliminocyclohepta-1,3,5-trien-1-amine (PubChem CID 102405444) has the molecular formula C19H24N2S and a molecular weight of 312.48 g/mol. Its IUPAC name is 4-phenylsulfanyl-N-propan-2-yl-7-propan-2-yliminocyclohepta-1,3,5-trien-1-amine.

Molecular Properties

Compound Name4-phenylsulfanyl-N-propan-2-yl-7-propan-2-yliminocyclohepta-1,3,5-trien-1-amine
PubChem CID102405444
Molecular FormulaC19H24N2S
Molecular Weight312.48 g/mol
Exact Mass312.17
IUPAC Name4-phenylsulfanyl-N-propan-2-yl-7-propan-2-yliminocyclohepta-1,3,5-trien-1-amine
SMILESCC(C)/N=c1\ccc(Sc2ccccc2)ccc1NC(C)C
InChIInChI=1S/C19H24N2S/c1-14(2)20-18-12-10-17(11-13-19(18)21-15(3)4)22-16-8-6-5-7-9-16/h5-15H,1-4H3,(H,20,21)
InChIKeyIFNSGLOXIUPFNA-UHFFFAOYSA-N
XLogP4.97
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.48
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-phenylsulfanyl-N-propan-2-yl-7-propan-2-yliminocyclohepta-1,3,5-trien-1-amine?
The IUPAC name of 4-phenylsulfanyl-N-propan-2-yl-7-propan-2-yliminocyclohepta-1,3,5-trien-1-amine (CID 102405444) is 4-phenylsulfanyl-N-propan-2-yl-7-propan-2-yliminocyclohepta-1,3,5-trien-1-amine.
What is the SMILES notation for 4-phenylsulfanyl-N-propan-2-yl-7-propan-2-yliminocyclohepta-1,3,5-trien-1-amine?
The canonical SMILES for 4-phenylsulfanyl-N-propan-2-yl-7-propan-2-yliminocyclohepta-1,3,5-trien-1-amine is CC(C)/N=c1\ccc(Sc2ccccc2)ccc1NC(C)C.
What is the InChIKey of 4-phenylsulfanyl-N-propan-2-yl-7-propan-2-yliminocyclohepta-1,3,5-trien-1-amine?
The InChIKey is IFNSGLOXIUPFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2S/c1-14(2)20-18-12-10-17(11-13-19(18)21-15(3)4)22-16-8-6-5-7-9-16/h5-15H,1-4H3,(H,20,21).
What are the key properties of 4-phenylsulfanyl-N-propan-2-yl-7-propan-2-yliminocyclohepta-1,3,5-trien-1-amine?
4-phenylsulfanyl-N-propan-2-yl-7-propan-2-yliminocyclohepta-1,3,5-trien-1-amine has a molecular weight of 312.48 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylsulfanyl-N-propan-2-yl-7-propan-2-yliminocyclohepta-1,3,5-trien-1-amine is sourced from PubChem (CID 102405444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).