O-(4-tert-butylcyclohexyl) N-phenylcarbamothioate

C17H25NOS — CID 4676595

IUPACO-(4-tert-butylcyclohexyl) N-phenylcarbamothioate
SMILESCC(C)(C)C1CCC(OC(=S)Nc2ccccc2)CC1
InChIInChI=1S/C17H25NOS/c1-17(2,3)13-9-11-15(12-10-13)19-16(20)18-14-7-5-4-6-8-14/h4-8,13,15H,9-12H2,1-3H3,(H,18,20)
InChIKeyMNIVHFDMVMTBIP-UHFFFAOYSA-N
MW291.46 g/mol
LogP5.00
Rot. Bonds2

About O-(4-tert-butylcyclohexyl) N-phenylcarbamothioate

O-(4-tert-butylcyclohexyl) N-phenylcarbamothioate (PubChem CID 4676595) has the molecular formula C17H25NOS and a molecular weight of 291.46 g/mol. Its IUPAC name is O-(4-tert-butylcyclohexyl) N-phenylcarbamothioate.

Molecular Properties

Compound NameO-(4-tert-butylcyclohexyl) N-phenylcarbamothioate
PubChem CID4676595
Molecular FormulaC17H25NOS
Molecular Weight291.46 g/mol
Exact Mass291.17
IUPAC NameO-(4-tert-butylcyclohexyl) N-phenylcarbamothioate
SMILESCC(C)(C)C1CCC(OC(=S)Nc2ccccc2)CC1
InChIInChI=1S/C17H25NOS/c1-17(2,3)13-9-11-15(12-10-13)19-16(20)18-14-7-5-4-6-8-14/h4-8,13,15H,9-12H2,1-3H3,(H,18,20)
InChIKeyMNIVHFDMVMTBIP-UHFFFAOYSA-N
XLogP5.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.46
LogP ≤ 55.00
H-Bond Donors ≤ 51
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-tert-butylcyclohexyl) N-phenylcarbamothioate?
The IUPAC name of O-(4-tert-butylcyclohexyl) N-phenylcarbamothioate (CID 4676595) is O-(4-tert-butylcyclohexyl) N-phenylcarbamothioate.
What is the SMILES notation for O-(4-tert-butylcyclohexyl) N-phenylcarbamothioate?
The canonical SMILES for O-(4-tert-butylcyclohexyl) N-phenylcarbamothioate is CC(C)(C)C1CCC(OC(=S)Nc2ccccc2)CC1.
What is the InChIKey of O-(4-tert-butylcyclohexyl) N-phenylcarbamothioate?
The InChIKey is MNIVHFDMVMTBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NOS/c1-17(2,3)13-9-11-15(12-10-13)19-16(20)18-14-7-5-4-6-8-14/h4-8,13,15H,9-12H2,1-3H3,(H,18,20).
What are the key properties of O-(4-tert-butylcyclohexyl) N-phenylcarbamothioate?
O-(4-tert-butylcyclohexyl) N-phenylcarbamothioate has a molecular weight of 291.46 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-(4-tert-butylcyclohexyl) N-phenylcarbamothioate is sourced from PubChem (CID 4676595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).