4-methyl-3-phenyl-7-propylsulfanyl-4,5-dihydrothiazepine

C15H19NS2 — CID 162444219

IUPAC4-methyl-3-phenyl-7-propylsulfanyl-4,5-dihydrothiazepine
SMILESCCCSC1=CCC(C)C(c2ccccc2)=NS1
InChIInChI=1S/C15H19NS2/c1-3-11-17-14-10-9-12(2)15(16-18-14)13-7-5-4-6-8-13/h4-8,10,12H,3,9,11H2,1-2H3
InChIKeyUYONVEMVSVOAJB-UHFFFAOYSA-N
MW277.46 g/mol
LogP5.15
Rot. Bonds4

About 4-methyl-3-phenyl-7-propylsulfanyl-4,5-dihydrothiazepine

4-methyl-3-phenyl-7-propylsulfanyl-4,5-dihydrothiazepine (PubChem CID 162444219) has the molecular formula C15H19NS2 and a molecular weight of 277.46 g/mol. Its IUPAC name is 4-methyl-3-phenyl-7-propylsulfanyl-4,5-dihydrothiazepine.

Molecular Properties

Compound Name4-methyl-3-phenyl-7-propylsulfanyl-4,5-dihydrothiazepine
PubChem CID162444219
Molecular FormulaC15H19NS2
Molecular Weight277.46 g/mol
Exact Mass277.10
IUPAC Name4-methyl-3-phenyl-7-propylsulfanyl-4,5-dihydrothiazepine
SMILESCCCSC1=CCC(C)C(c2ccccc2)=NS1
InChIInChI=1S/C15H19NS2/c1-3-11-17-14-10-9-12(2)15(16-18-14)13-7-5-4-6-8-13/h4-8,10,12H,3,9,11H2,1-2H3
InChIKeyUYONVEMVSVOAJB-UHFFFAOYSA-N
XLogP5.15
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.46
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 144730432
2-phenyl-4-propylsulfanylpyrimidine
CID 141154626
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3-phenyl-4-propyl-1,2,5-thiadiazole
CID 12689835
N-methyl-2-phenyl-6-propylsulfanylpyrimidin-4-amine
CID 112559927
(2-propylsulfanylphenyl)methanamine
CID 43528783
2-phenyl-6-propylsulfanylimidazo[1,2-a]pyridine
CID 4594185
(6S)-6-ethyl-5-phenyl-6H-1,3,4-thiadiazin-2-amine
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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-phenyl-7-propylsulfanyl-4,5-dihydrothiazepine?
The IUPAC name of 4-methyl-3-phenyl-7-propylsulfanyl-4,5-dihydrothiazepine (CID 162444219) is 4-methyl-3-phenyl-7-propylsulfanyl-4,5-dihydrothiazepine.
What is the SMILES notation for 4-methyl-3-phenyl-7-propylsulfanyl-4,5-dihydrothiazepine?
The canonical SMILES for 4-methyl-3-phenyl-7-propylsulfanyl-4,5-dihydrothiazepine is CCCSC1=CCC(C)C(c2ccccc2)=NS1.
What is the InChIKey of 4-methyl-3-phenyl-7-propylsulfanyl-4,5-dihydrothiazepine?
The InChIKey is UYONVEMVSVOAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NS2/c1-3-11-17-14-10-9-12(2)15(16-18-14)13-7-5-4-6-8-13/h4-8,10,12H,3,9,11H2,1-2H3.
What are the key properties of 4-methyl-3-phenyl-7-propylsulfanyl-4,5-dihydrothiazepine?
4-methyl-3-phenyl-7-propylsulfanyl-4,5-dihydrothiazepine has a molecular weight of 277.46 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-phenyl-7-propylsulfanyl-4,5-dihydrothiazepine is sourced from PubChem (CID 162444219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).