S-[(6,6-dimethyl-4-oxo-3-propan-2-yl-5,7-dihydro-2-benzothiophen-1-yl)] carbamothioate

C14H19NO2S2 — CID 57259029

IUPACS-[(6,6-dimethyl-4-oxo-3-propan-2-yl-5,7-dihydro-2-benzothiophen-1-yl)] carbamothioate
SMILESCC(C)c1sc(SC(N)=O)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C14H19NO2S2/c1-7(2)11-10-8(12(18-11)19-13(15)17)5-14(3,4)6-9(10)16/h7H,5-6H2,1-4H3,(H2,15,17)
InChIKeyCDTJHDMQJSGSBF-UHFFFAOYSA-N
MW297.44 g/mol
LogP4.20
Rot. Bonds2

About S-[(6,6-dimethyl-4-oxo-3-propan-2-yl-5,7-dihydro-2-benzothiophen-1-yl)] carbamothioate

S-[(6,6-dimethyl-4-oxo-3-propan-2-yl-5,7-dihydro-2-benzothiophen-1-yl)] carbamothioate (PubChem CID 57259029) has the molecular formula C14H19NO2S2 and a molecular weight of 297.44 g/mol. Its IUPAC name is S-[(6,6-dimethyl-4-oxo-3-propan-2-yl-5,7-dihydro-2-benzothiophen-1-yl)] carbamothioate.

Molecular Properties

Compound NameS-[(6,6-dimethyl-4-oxo-3-propan-2-yl-5,7-dihydro-2-benzothiophen-1-yl)] carbamothioate
PubChem CID57259029
Molecular FormulaC14H19NO2S2
Molecular Weight297.44 g/mol
Exact Mass297.09
IUPAC NameS-[(6,6-dimethyl-4-oxo-3-propan-2-yl-5,7-dihydro-2-benzothiophen-1-yl)] carbamothioate
SMILESCC(C)c1sc(SC(N)=O)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C14H19NO2S2/c1-7(2)11-10-8(12(18-11)19-13(15)17)5-14(3,4)6-9(10)16/h7H,5-6H2,1-4H3,(H2,15,17)
InChIKeyCDTJHDMQJSGSBF-UHFFFAOYSA-N
XLogP4.20
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6,6-Dimethyl-3-(methylthio)-4-oxo-4,5,6,7-tetrahydrobenzo(c)thiophene-1-carbonitrile
CID 2778753
6,6-Dimethyl-4-oxo-4,5,6,7-tetrahydro-2-benzothiophene-1,3-dicarbonitrile
CID 600022
6,6-Dimethyl-3-(methylthio)-4-oxo-4,5,6,7-tetrahydro-2-benzothiophene-1-carbothioamide
CID 11748125
1-(5,5-Dimethyl-3-trifluoromethyl-4,5,6,7-tetrahydro-benzo[c]thiophen-1-yl)-ethanone
CID 57508906
3-(Ethylthio)-6,6-dimethyl-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carbonitrile
CID 2778826
1-Acetyl-6,6-dimethyl-3-(methylthio)-4,5,6,7-tetrahydrobenzo[c]thiophen-4-one
CID 2778752
6,6-Dimethyl-4-oxo-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophene-1-carbonitrile
CID 2820042
1-[5,5-dimethyl-3-(trifluoromethyl)-6,7-dihydro-4H-2-benzothiophen-1-yl]propan-1-one
CID 162568212
1-Acetyl-6,6-dimethyl-3-propan-2-ylsulfanyl-5,7-dihydro-2-benzothiophen-4-one
CID 2820048
6,6-Dimethyl-3-(methylsulfinyl)-4-oxo-4,5,6,7-tetrahydrobenzo[c]thiophene-1-carbonitrile
CID 6710819
7,7-Dimethyl-3-methylsulfanyl-4-oxo-5,6-dihydro-2-benzothiophene-1-carbothioamide
CID 17870995
6,6-Dimethyl-3-(2-methylpropyl)-4-oxo-5,7-dihydro-2-benzothiophene-1-carbothioamide
CID 17870997

Frequently Asked Questions

What is the IUPAC name of S-[(6,6-dimethyl-4-oxo-3-propan-2-yl-5,7-dihydro-2-benzothiophen-1-yl)] carbamothioate?
The IUPAC name of S-[(6,6-dimethyl-4-oxo-3-propan-2-yl-5,7-dihydro-2-benzothiophen-1-yl)] carbamothioate (CID 57259029) is S-[(6,6-dimethyl-4-oxo-3-propan-2-yl-5,7-dihydro-2-benzothiophen-1-yl)] carbamothioate.
What is the SMILES notation for S-[(6,6-dimethyl-4-oxo-3-propan-2-yl-5,7-dihydro-2-benzothiophen-1-yl)] carbamothioate?
The canonical SMILES for S-[(6,6-dimethyl-4-oxo-3-propan-2-yl-5,7-dihydro-2-benzothiophen-1-yl)] carbamothioate is CC(C)c1sc(SC(N)=O)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of S-[(6,6-dimethyl-4-oxo-3-propan-2-yl-5,7-dihydro-2-benzothiophen-1-yl)] carbamothioate?
The InChIKey is CDTJHDMQJSGSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S2/c1-7(2)11-10-8(12(18-11)19-13(15)17)5-14(3,4)6-9(10)16/h7H,5-6H2,1-4H3,(H2,15,17).
What are the key properties of S-[(6,6-dimethyl-4-oxo-3-propan-2-yl-5,7-dihydro-2-benzothiophen-1-yl)] carbamothioate?
S-[(6,6-dimethyl-4-oxo-3-propan-2-yl-5,7-dihydro-2-benzothiophen-1-yl)] carbamothioate has a molecular weight of 297.44 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(6,6-dimethyl-4-oxo-3-propan-2-yl-5,7-dihydro-2-benzothiophen-1-yl)] carbamothioate is sourced from PubChem (CID 57259029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).