2-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)carbamothioylamino]ethyl benzoate

C21H24N2O3S — CID 86647746

IUPAC2-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)carbamothioylamino]ethyl benzoate
SMILESCOc1ccc2c(c1)CC(NC(=S)NCCOC(=O)c1ccccc1)CC2
InChIInChI=1S/C21H24N2O3S/c1-25-19-10-8-15-7-9-18(13-17(15)14-19)23-21(27)22-11-12-26-20(24)16-5-3-2-4-6-16/h2-6,8,10,14,18H,7,9,11-13H2,1H3,(H2,22,23,27)
InChIKeyFPVRYVAWTKIPOW-UHFFFAOYSA-N
MW384.50 g/mol
LogP2.87
Rot. Bonds6

About 2-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)carbamothioylamino]ethyl benzoate

2-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)carbamothioylamino]ethyl benzoate (PubChem CID 86647746) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is 2-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)carbamothioylamino]ethyl benzoate.

Molecular Properties

Compound Name2-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)carbamothioylamino]ethyl benzoate
PubChem CID86647746
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name2-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)carbamothioylamino]ethyl benzoate
SMILESCOc1ccc2c(c1)CC(NC(=S)NCCOC(=O)c1ccccc1)CC2
InChIInChI=1S/C21H24N2O3S/c1-25-19-10-8-15-7-9-18(13-17(15)14-19)23-21(27)22-11-12-26-20(24)16-5-3-2-4-6-16/h2-6,8,10,14,18H,7,9,11-13H2,1H3,(H2,22,23,27)
InChIKeyFPVRYVAWTKIPOW-UHFFFAOYSA-N
XLogP2.87
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)carbamothioylamino]ethyl benzoate?
The IUPAC name of 2-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)carbamothioylamino]ethyl benzoate (CID 86647746) is 2-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)carbamothioylamino]ethyl benzoate.
What is the SMILES notation for 2-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)carbamothioylamino]ethyl benzoate?
The canonical SMILES for 2-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)carbamothioylamino]ethyl benzoate is COc1ccc2c(c1)CC(NC(=S)NCCOC(=O)c1ccccc1)CC2.
What is the InChIKey of 2-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)carbamothioylamino]ethyl benzoate?
The InChIKey is FPVRYVAWTKIPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-25-19-10-8-15-7-9-18(13-17(15)14-19)23-21(27)22-11-12-26-20(24)16-5-3-2-4-6-16/h2-6,8,10,14,18H,7,9,11-13H2,1H3,(H2,22,23,27).
What are the key properties of 2-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)carbamothioylamino]ethyl benzoate?
2-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)carbamothioylamino]ethyl benzoate has a molecular weight of 384.50 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)carbamothioylamino]ethyl benzoate is sourced from PubChem (CID 86647746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).