O-phenyl N-[[1,3,3-trimethyl-5-(phenylsulfanylcarbonylamino)cyclohexyl]methyl]carbamothioate

C24H30N2O2S2 — CID 140658764

IUPACO-phenyl N-[[1,3,3-trimethyl-5-(phenylsulfanylcarbonylamino)cyclohexyl]methyl]carbamothioate
SMILESCC1(C)CC(NC(=O)Sc2ccccc2)CC(C)(CNC(=S)Oc2ccccc2)C1
InChIInChI=1S/C24H30N2O2S2/c1-23(2)14-18(26-21(27)30-20-12-8-5-9-13-20)15-24(3,16-23)17-25-22(29)28-19-10-6-4-7-11-19/h4-13,18H,14-17H2,1-3H3,(H,25,29)(H,26,27)
InChIKeyWNYJDOZEJZPWIA-UHFFFAOYSA-N
MW442.65 g/mol
LogP6.03
Rot. Bonds5

About O-phenyl N-[[1,3,3-trimethyl-5-(phenylsulfanylcarbonylamino)cyclohexyl]methyl]carbamothioate

O-phenyl N-[[1,3,3-trimethyl-5-(phenylsulfanylcarbonylamino)cyclohexyl]methyl]carbamothioate (PubChem CID 140658764) has the molecular formula C24H30N2O2S2 and a molecular weight of 442.65 g/mol. Its IUPAC name is O-phenyl N-[[1,3,3-trimethyl-5-(phenylsulfanylcarbonylamino)cyclohexyl]methyl]carbamothioate.

Molecular Properties

Compound NameO-phenyl N-[[1,3,3-trimethyl-5-(phenylsulfanylcarbonylamino)cyclohexyl]methyl]carbamothioate
PubChem CID140658764
Molecular FormulaC24H30N2O2S2
Molecular Weight442.65 g/mol
Exact Mass442.17
IUPAC NameO-phenyl N-[[1,3,3-trimethyl-5-(phenylsulfanylcarbonylamino)cyclohexyl]methyl]carbamothioate
SMILESCC1(C)CC(NC(=O)Sc2ccccc2)CC(C)(CNC(=S)Oc2ccccc2)C1
InChIInChI=1S/C24H30N2O2S2/c1-23(2)14-18(26-21(27)30-20-12-8-5-9-13-20)15-24(3,16-23)17-25-22(29)28-19-10-6-4-7-11-19/h4-13,18H,14-17H2,1-3H3,(H,25,29)(H,26,27)
InChIKeyWNYJDOZEJZPWIA-UHFFFAOYSA-N
XLogP6.03
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.65
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of O-phenyl N-[[1,3,3-trimethyl-5-(phenylsulfanylcarbonylamino)cyclohexyl]methyl]carbamothioate?
The IUPAC name of O-phenyl N-[[1,3,3-trimethyl-5-(phenylsulfanylcarbonylamino)cyclohexyl]methyl]carbamothioate (CID 140658764) is O-phenyl N-[[1,3,3-trimethyl-5-(phenylsulfanylcarbonylamino)cyclohexyl]methyl]carbamothioate.
What is the SMILES notation for O-phenyl N-[[1,3,3-trimethyl-5-(phenylsulfanylcarbonylamino)cyclohexyl]methyl]carbamothioate?
The canonical SMILES for O-phenyl N-[[1,3,3-trimethyl-5-(phenylsulfanylcarbonylamino)cyclohexyl]methyl]carbamothioate is CC1(C)CC(NC(=O)Sc2ccccc2)CC(C)(CNC(=S)Oc2ccccc2)C1.
What is the InChIKey of O-phenyl N-[[1,3,3-trimethyl-5-(phenylsulfanylcarbonylamino)cyclohexyl]methyl]carbamothioate?
The InChIKey is WNYJDOZEJZPWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2S2/c1-23(2)14-18(26-21(27)30-20-12-8-5-9-13-20)15-24(3,16-23)17-25-22(29)28-19-10-6-4-7-11-19/h4-13,18H,14-17H2,1-3H3,(H,25,29)(H,26,27).
What are the key properties of O-phenyl N-[[1,3,3-trimethyl-5-(phenylsulfanylcarbonylamino)cyclohexyl]methyl]carbamothioate?
O-phenyl N-[[1,3,3-trimethyl-5-(phenylsulfanylcarbonylamino)cyclohexyl]methyl]carbamothioate has a molecular weight of 442.65 g/mol, XLogP of 6.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-phenyl N-[[1,3,3-trimethyl-5-(phenylsulfanylcarbonylamino)cyclohexyl]methyl]carbamothioate is sourced from PubChem (CID 140658764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).