O-phenyl 3-[1,3,3-trimethyl-5-(phenoxycarbothioylamino)cyclohexyl]propanethioate

C25H31NO2S2 — CID 148574475

IUPACO-phenyl 3-[1,3,3-trimethyl-5-(phenoxycarbothioylamino)cyclohexyl]propanethioate
SMILESCC1(C)CC(NC(=S)Oc2ccccc2)CC(C)(CCC(=S)Oc2ccccc2)C1
InChIInChI=1S/C25H31NO2S2/c1-24(2)16-19(26-23(30)28-21-12-8-5-9-13-21)17-25(3,18-24)15-14-22(29)27-20-10-6-4-7-11-20/h4-13,19H,14-18H2,1-3H3,(H,26,30)
InChIKeyMXNFVINIASUQDW-UHFFFAOYSA-N
MW441.66 g/mol
LogP6.71
Rot. Bonds6

About O-phenyl 3-[1,3,3-trimethyl-5-(phenoxycarbothioylamino)cyclohexyl]propanethioate

O-phenyl 3-[1,3,3-trimethyl-5-(phenoxycarbothioylamino)cyclohexyl]propanethioate (PubChem CID 148574475) has the molecular formula C25H31NO2S2 and a molecular weight of 441.66 g/mol. Its IUPAC name is O-phenyl 3-[1,3,3-trimethyl-5-(phenoxycarbothioylamino)cyclohexyl]propanethioate.

Molecular Properties

Compound NameO-phenyl 3-[1,3,3-trimethyl-5-(phenoxycarbothioylamino)cyclohexyl]propanethioate
PubChem CID148574475
Molecular FormulaC25H31NO2S2
Molecular Weight441.66 g/mol
Exact Mass441.18
IUPAC NameO-phenyl 3-[1,3,3-trimethyl-5-(phenoxycarbothioylamino)cyclohexyl]propanethioate
SMILESCC1(C)CC(NC(=S)Oc2ccccc2)CC(C)(CCC(=S)Oc2ccccc2)C1
InChIInChI=1S/C25H31NO2S2/c1-24(2)16-19(26-23(30)28-21-12-8-5-9-13-21)17-25(3,18-24)15-14-22(29)27-20-10-6-4-7-11-20/h4-13,19H,14-18H2,1-3H3,(H,26,30)
InChIKeyMXNFVINIASUQDW-UHFFFAOYSA-N
XLogP6.71
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.66
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-phenyl 3-[1,3,3-trimethyl-5-(phenoxycarbothioylamino)cyclohexyl]propanethioate?
The IUPAC name of O-phenyl 3-[1,3,3-trimethyl-5-(phenoxycarbothioylamino)cyclohexyl]propanethioate (CID 148574475) is O-phenyl 3-[1,3,3-trimethyl-5-(phenoxycarbothioylamino)cyclohexyl]propanethioate.
What is the SMILES notation for O-phenyl 3-[1,3,3-trimethyl-5-(phenoxycarbothioylamino)cyclohexyl]propanethioate?
The canonical SMILES for O-phenyl 3-[1,3,3-trimethyl-5-(phenoxycarbothioylamino)cyclohexyl]propanethioate is CC1(C)CC(NC(=S)Oc2ccccc2)CC(C)(CCC(=S)Oc2ccccc2)C1.
What is the InChIKey of O-phenyl 3-[1,3,3-trimethyl-5-(phenoxycarbothioylamino)cyclohexyl]propanethioate?
The InChIKey is MXNFVINIASUQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO2S2/c1-24(2)16-19(26-23(30)28-21-12-8-5-9-13-21)17-25(3,18-24)15-14-22(29)27-20-10-6-4-7-11-20/h4-13,19H,14-18H2,1-3H3,(H,26,30).
What are the key properties of O-phenyl 3-[1,3,3-trimethyl-5-(phenoxycarbothioylamino)cyclohexyl]propanethioate?
O-phenyl 3-[1,3,3-trimethyl-5-(phenoxycarbothioylamino)cyclohexyl]propanethioate has a molecular weight of 441.66 g/mol, XLogP of 6.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-phenyl 3-[1,3,3-trimethyl-5-(phenoxycarbothioylamino)cyclohexyl]propanethioate is sourced from PubChem (CID 148574475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).