O-(4-methylcyclohexa-1,5-dien-1-yl) N,N-dimethylcarbamothioate

C10H15NOS — CID 118282020

IUPACO-(4-methylcyclohexa-1,5-dien-1-yl) N,N-dimethylcarbamothioate
SMILESCC1C=CC(OC(=S)N(C)C)=CC1
InChIInChI=1S/C10H15NOS/c1-8-4-6-9(7-5-8)12-10(13)11(2)3/h4,6-8H,5H2,1-3H3
InChIKeySWWGWMUFQRRMGX-UHFFFAOYSA-N
MW197.30 g/mol
LogP2.33
Rot. Bonds1

About O-(4-methylcyclohexa-1,5-dien-1-yl) N,N-dimethylcarbamothioate

O-(4-methylcyclohexa-1,5-dien-1-yl) N,N-dimethylcarbamothioate (PubChem CID 118282020) has the molecular formula C10H15NOS and a molecular weight of 197.30 g/mol. Its IUPAC name is O-(4-methylcyclohexa-1,5-dien-1-yl) N,N-dimethylcarbamothioate.

Molecular Properties

Compound NameO-(4-methylcyclohexa-1,5-dien-1-yl) N,N-dimethylcarbamothioate
PubChem CID118282020
Molecular FormulaC10H15NOS
Molecular Weight197.30 g/mol
Exact Mass197.09
IUPAC NameO-(4-methylcyclohexa-1,5-dien-1-yl) N,N-dimethylcarbamothioate
SMILESCC1C=CC(OC(=S)N(C)C)=CC1
InChIInChI=1S/C10H15NOS/c1-8-4-6-9(7-5-8)12-10(13)11(2)3/h4,6-8H,5H2,1-3H3
InChIKeySWWGWMUFQRRMGX-UHFFFAOYSA-N
XLogP2.33
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.30
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-(4-methylcyclohexa-1,5-dien-1-yl) N,N-dimethylcarbamothioate?
The IUPAC name of O-(4-methylcyclohexa-1,5-dien-1-yl) N,N-dimethylcarbamothioate (CID 118282020) is O-(4-methylcyclohexa-1,5-dien-1-yl) N,N-dimethylcarbamothioate.
What is the SMILES notation for O-(4-methylcyclohexa-1,5-dien-1-yl) N,N-dimethylcarbamothioate?
The canonical SMILES for O-(4-methylcyclohexa-1,5-dien-1-yl) N,N-dimethylcarbamothioate is CC1C=CC(OC(=S)N(C)C)=CC1.
What is the InChIKey of O-(4-methylcyclohexa-1,5-dien-1-yl) N,N-dimethylcarbamothioate?
The InChIKey is SWWGWMUFQRRMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NOS/c1-8-4-6-9(7-5-8)12-10(13)11(2)3/h4,6-8H,5H2,1-3H3.
What are the key properties of O-(4-methylcyclohexa-1,5-dien-1-yl) N,N-dimethylcarbamothioate?
O-(4-methylcyclohexa-1,5-dien-1-yl) N,N-dimethylcarbamothioate has a molecular weight of 197.30 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-(4-methylcyclohexa-1,5-dien-1-yl) N,N-dimethylcarbamothioate is sourced from PubChem (CID 118282020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).