O-cyclohexa-1,5-dien-1-yl N-(2-chloro-4-methylthiophen-3-yl)carbamothioate

C12H12ClNOS2 — CID 89214018

IUPACO-cyclohexa-1,5-dien-1-yl N-(2-chloro-4-methylthiophen-3-yl)carbamothioate
SMILESCc1csc(Cl)c1NC(=S)OC1=CCCC=C1
InChIInChI=1S/C12H12ClNOS2/c1-8-7-17-11(13)10(8)14-12(16)15-9-5-3-2-4-6-9/h3,5-7H,2,4H2,1H3,(H,14,16)
InChIKeyCIVAYRAAMKJSAQ-UHFFFAOYSA-N
MW285.82 g/mol
LogP4.66
Rot. Bonds2

About O-cyclohexa-1,5-dien-1-yl N-(2-chloro-4-methylthiophen-3-yl)carbamothioate

O-cyclohexa-1,5-dien-1-yl N-(2-chloro-4-methylthiophen-3-yl)carbamothioate (PubChem CID 89214018) has the molecular formula C12H12ClNOS2 and a molecular weight of 285.82 g/mol. Its IUPAC name is O-cyclohexa-1,5-dien-1-yl N-(2-chloro-4-methylthiophen-3-yl)carbamothioate.

Molecular Properties

Compound NameO-cyclohexa-1,5-dien-1-yl N-(2-chloro-4-methylthiophen-3-yl)carbamothioate
PubChem CID89214018
Molecular FormulaC12H12ClNOS2
Molecular Weight285.82 g/mol
Exact Mass285.00
IUPAC NameO-cyclohexa-1,5-dien-1-yl N-(2-chloro-4-methylthiophen-3-yl)carbamothioate
SMILESCc1csc(Cl)c1NC(=S)OC1=CCCC=C1
InChIInChI=1S/C12H12ClNOS2/c1-8-7-17-11(13)10(8)14-12(16)15-9-5-3-2-4-6-9/h3,5-7H,2,4H2,1H3,(H,14,16)
InChIKeyCIVAYRAAMKJSAQ-UHFFFAOYSA-N
XLogP4.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.82
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-cyclohexa-1,5-dien-1-yl N-(2-chloro-4-methylthiophen-3-yl)carbamothioate?
The IUPAC name of O-cyclohexa-1,5-dien-1-yl N-(2-chloro-4-methylthiophen-3-yl)carbamothioate (CID 89214018) is O-cyclohexa-1,5-dien-1-yl N-(2-chloro-4-methylthiophen-3-yl)carbamothioate.
What is the SMILES notation for O-cyclohexa-1,5-dien-1-yl N-(2-chloro-4-methylthiophen-3-yl)carbamothioate?
The canonical SMILES for O-cyclohexa-1,5-dien-1-yl N-(2-chloro-4-methylthiophen-3-yl)carbamothioate is Cc1csc(Cl)c1NC(=S)OC1=CCCC=C1.
What is the InChIKey of O-cyclohexa-1,5-dien-1-yl N-(2-chloro-4-methylthiophen-3-yl)carbamothioate?
The InChIKey is CIVAYRAAMKJSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNOS2/c1-8-7-17-11(13)10(8)14-12(16)15-9-5-3-2-4-6-9/h3,5-7H,2,4H2,1H3,(H,14,16).
What are the key properties of O-cyclohexa-1,5-dien-1-yl N-(2-chloro-4-methylthiophen-3-yl)carbamothioate?
O-cyclohexa-1,5-dien-1-yl N-(2-chloro-4-methylthiophen-3-yl)carbamothioate has a molecular weight of 285.82 g/mol, XLogP of 4.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-cyclohexa-1,5-dien-1-yl N-(2-chloro-4-methylthiophen-3-yl)carbamothioate is sourced from PubChem (CID 89214018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).