S-[[6-methyl-8-oxo-4-(1,3-thiazol-2-yl)-6,7-dihydro-5H-naphthalen-1-yl]] N,N-dimethylcarbamothioate

C17H18N2O2S2 — CID 54231536

IUPACS-[[6-methyl-8-oxo-4-(1,3-thiazol-2-yl)-6,7-dihydro-5H-naphthalen-1-yl]] N,N-dimethylcarbamothioate
SMILESCC1CC(=O)c2c(SC(=O)N(C)C)ccc(-c3nccs3)c2C1
InChIInChI=1S/C17H18N2O2S2/c1-10-8-12-11(16-18-6-7-22-16)4-5-14(15(12)13(20)9-10)23-17(21)19(2)3/h4-7,10H,8-9H2,1-3H3
InChIKeyQJPVKJXHEPAXAO-UHFFFAOYSA-N
MW346.48 g/mol
LogP4.35
Rot. Bonds2

About S-[[6-methyl-8-oxo-4-(1,3-thiazol-2-yl)-6,7-dihydro-5H-naphthalen-1-yl]] N,N-dimethylcarbamothioate

S-[[6-methyl-8-oxo-4-(1,3-thiazol-2-yl)-6,7-dihydro-5H-naphthalen-1-yl]] N,N-dimethylcarbamothioate (PubChem CID 54231536) has the molecular formula C17H18N2O2S2 and a molecular weight of 346.48 g/mol. Its IUPAC name is S-[[6-methyl-8-oxo-4-(1,3-thiazol-2-yl)-6,7-dihydro-5H-naphthalen-1-yl]] N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameS-[[6-methyl-8-oxo-4-(1,3-thiazol-2-yl)-6,7-dihydro-5H-naphthalen-1-yl]] N,N-dimethylcarbamothioate
PubChem CID54231536
Molecular FormulaC17H18N2O2S2
Molecular Weight346.48 g/mol
Exact Mass346.08
IUPAC NameS-[[6-methyl-8-oxo-4-(1,3-thiazol-2-yl)-6,7-dihydro-5H-naphthalen-1-yl]] N,N-dimethylcarbamothioate
SMILESCC1CC(=O)c2c(SC(=O)N(C)C)ccc(-c3nccs3)c2C1
InChIInChI=1S/C17H18N2O2S2/c1-10-8-12-11(16-18-6-7-22-16)4-5-14(15(12)13(20)9-10)23-17(21)19(2)3/h4-7,10H,8-9H2,1-3H3
InChIKeyQJPVKJXHEPAXAO-UHFFFAOYSA-N
XLogP4.35
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[[6-methyl-8-oxo-4-(1,3-thiazol-2-yl)-6,7-dihydro-5H-naphthalen-1-yl]] N,N-dimethylcarbamothioate?
The IUPAC name of S-[[6-methyl-8-oxo-4-(1,3-thiazol-2-yl)-6,7-dihydro-5H-naphthalen-1-yl]] N,N-dimethylcarbamothioate (CID 54231536) is S-[[6-methyl-8-oxo-4-(1,3-thiazol-2-yl)-6,7-dihydro-5H-naphthalen-1-yl]] N,N-dimethylcarbamothioate.
What is the SMILES notation for S-[[6-methyl-8-oxo-4-(1,3-thiazol-2-yl)-6,7-dihydro-5H-naphthalen-1-yl]] N,N-dimethylcarbamothioate?
The canonical SMILES for S-[[6-methyl-8-oxo-4-(1,3-thiazol-2-yl)-6,7-dihydro-5H-naphthalen-1-yl]] N,N-dimethylcarbamothioate is CC1CC(=O)c2c(SC(=O)N(C)C)ccc(-c3nccs3)c2C1.
What is the InChIKey of S-[[6-methyl-8-oxo-4-(1,3-thiazol-2-yl)-6,7-dihydro-5H-naphthalen-1-yl]] N,N-dimethylcarbamothioate?
The InChIKey is QJPVKJXHEPAXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S2/c1-10-8-12-11(16-18-6-7-22-16)4-5-14(15(12)13(20)9-10)23-17(21)19(2)3/h4-7,10H,8-9H2,1-3H3.
What are the key properties of S-[[6-methyl-8-oxo-4-(1,3-thiazol-2-yl)-6,7-dihydro-5H-naphthalen-1-yl]] N,N-dimethylcarbamothioate?
S-[[6-methyl-8-oxo-4-(1,3-thiazol-2-yl)-6,7-dihydro-5H-naphthalen-1-yl]] N,N-dimethylcarbamothioate has a molecular weight of 346.48 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[6-methyl-8-oxo-4-(1,3-thiazol-2-yl)-6,7-dihydro-5H-naphthalen-1-yl]] N,N-dimethylcarbamothioate is sourced from PubChem (CID 54231536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).