O-cyclohept-2-en-1-yl N-propan-2-ylcarbamothioate

C11H19NOS — CID 10965862

IUPACO-cyclohept-2-en-1-yl N-propan-2-ylcarbamothioate
SMILESCC(C)NC(=S)OC1C=CCCCC1
InChIInChI=1S/C11H19NOS/c1-9(2)12-11(14)13-10-7-5-3-4-6-8-10/h5,7,9-10H,3-4,6,8H2,1-2H3,(H,12,14)
InChIKeyWUFKIRMPDXOXTN-UHFFFAOYSA-N
MW213.35 g/mol
LogP2.78
Rot. Bonds2

About O-cyclohept-2-en-1-yl N-propan-2-ylcarbamothioate

O-cyclohept-2-en-1-yl N-propan-2-ylcarbamothioate (PubChem CID 10965862) has the molecular formula C11H19NOS and a molecular weight of 213.35 g/mol. Its IUPAC name is O-cyclohept-2-en-1-yl N-propan-2-ylcarbamothioate.

Molecular Properties

Compound NameO-cyclohept-2-en-1-yl N-propan-2-ylcarbamothioate
PubChem CID10965862
Molecular FormulaC11H19NOS
Molecular Weight213.35 g/mol
Exact Mass213.12
IUPAC NameO-cyclohept-2-en-1-yl N-propan-2-ylcarbamothioate
SMILESCC(C)NC(=S)OC1C=CCCCC1
InChIInChI=1S/C11H19NOS/c1-9(2)12-11(14)13-10-7-5-3-4-6-8-10/h5,7,9-10H,3-4,6,8H2,1-2H3,(H,12,14)
InChIKeyWUFKIRMPDXOXTN-UHFFFAOYSA-N
XLogP2.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.35
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-cyclohept-2-en-1-yl N-propan-2-ylcarbamothioate?
The IUPAC name of O-cyclohept-2-en-1-yl N-propan-2-ylcarbamothioate (CID 10965862) is O-cyclohept-2-en-1-yl N-propan-2-ylcarbamothioate.
What is the SMILES notation for O-cyclohept-2-en-1-yl N-propan-2-ylcarbamothioate?
The canonical SMILES for O-cyclohept-2-en-1-yl N-propan-2-ylcarbamothioate is CC(C)NC(=S)OC1C=CCCCC1.
What is the InChIKey of O-cyclohept-2-en-1-yl N-propan-2-ylcarbamothioate?
The InChIKey is WUFKIRMPDXOXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NOS/c1-9(2)12-11(14)13-10-7-5-3-4-6-8-10/h5,7,9-10H,3-4,6,8H2,1-2H3,(H,12,14).
What are the key properties of O-cyclohept-2-en-1-yl N-propan-2-ylcarbamothioate?
O-cyclohept-2-en-1-yl N-propan-2-ylcarbamothioate has a molecular weight of 213.35 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-cyclohept-2-en-1-yl N-propan-2-ylcarbamothioate is sourced from PubChem (CID 10965862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).