ethyl N-[[7-bromo-2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]carbamothioyl]carbamate

C15H19BrN2O3S — CID 58467201

IUPACethyl N-[[7-bromo-2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)NC1(CO)CCc2ccc(Br)cc2C1
InChIInChI=1S/C15H19BrN2O3S/c1-2-21-14(20)17-13(22)18-15(9-19)6-5-10-3-4-12(16)7-11(10)8-15/h3-4,7,19H,2,5-6,8-9H2,1H3,(H2,17,18,20,22)
InChIKeyXDCVLISMROWEIF-UHFFFAOYSA-N
MW387.30 g/mol
LogP2.29
Rot. Bonds3

About ethyl N-[[7-bromo-2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]carbamothioyl]carbamate

ethyl N-[[7-bromo-2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]carbamothioyl]carbamate (PubChem CID 58467201) has the molecular formula C15H19BrN2O3S and a molecular weight of 387.30 g/mol. Its IUPAC name is ethyl N-[[7-bromo-2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]carbamothioyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[7-bromo-2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]carbamothioyl]carbamate
PubChem CID58467201
Molecular FormulaC15H19BrN2O3S
Molecular Weight387.30 g/mol
Exact Mass386.03
IUPAC Nameethyl N-[[7-bromo-2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]carbamothioyl]carbamate
SMILESCCOC(=O)NC(=S)NC1(CO)CCc2ccc(Br)cc2C1
InChIInChI=1S/C15H19BrN2O3S/c1-2-21-14(20)17-13(22)18-15(9-19)6-5-10-3-4-12(16)7-11(10)8-15/h3-4,7,19H,2,5-6,8-9H2,1H3,(H2,17,18,20,22)
InChIKeyXDCVLISMROWEIF-UHFFFAOYSA-N
XLogP2.29
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.30
LogP ≤ 52.29
H-Bond Donors ≤ 53
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 ethyl N-[[7-bromo-2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]carbamothioyl]carbamate?
The IUPAC name of ethyl N-[[7-bromo-2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]carbamothioyl]carbamate (CID 58467201) is ethyl N-[[7-bromo-2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]carbamothioyl]carbamate.
What is the SMILES notation for ethyl N-[[7-bromo-2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]carbamothioyl]carbamate?
The canonical SMILES for ethyl N-[[7-bromo-2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]carbamothioyl]carbamate is CCOC(=O)NC(=S)NC1(CO)CCc2ccc(Br)cc2C1.
What is the InChIKey of ethyl N-[[7-bromo-2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]carbamothioyl]carbamate?
The InChIKey is XDCVLISMROWEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3S/c1-2-21-14(20)17-13(22)18-15(9-19)6-5-10-3-4-12(16)7-11(10)8-15/h3-4,7,19H,2,5-6,8-9H2,1H3,(H2,17,18,20,22).
What are the key properties of ethyl N-[[7-bromo-2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]carbamothioyl]carbamate?
ethyl N-[[7-bromo-2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]carbamothioyl]carbamate has a molecular weight of 387.30 g/mol, XLogP of 2.29, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[7-bromo-2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]carbamothioyl]carbamate is sourced from PubChem (CID 58467201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).